1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 361958
• Molecular Formular: C26H27N5O4
• Molecular Mass: 473.52368
• Monoisotopic Mass: 473.20630437
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C26H27N5O4/c32-25(28-13-18-5-3-4-11-27-18)24-19-15-30(12-10-20(19)31(29-24)14-17-8-9-17)26(33)23-16-34-21-6-1-2-7-22(21)35-23/h1-7,11,17,23H,8-10,12-16H2,(H,28,32)
• InChIKey: QVOUIEXXCMLFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5112959
• LogD (pH = 7.4): 1.5290315
• Log P: 1.5292653
• Molar Refractivity: 138.753 cm^3
• Polarizability: 48.85231 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -5.77
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6