3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 726777
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Oc3c(OC2)cccc3)C1)C1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CC1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C18H19N3O3/c22-18(16-10-23-14-3-1-2-4-15(14)24-16)21-8-7-13-12(9-21)17(20-19-13)11-5-6-11/h1-4,11,16H,5-10H2,(H,19,20)
• InChIKey: KLMQHVWGUHQDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.642063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4873079
• LogD (pH = 7.4): 1.4877312
• Log P: 1.4877391
• Molar Refractivity: 88.0491 cm^3
• Polarizability: 33.61965 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -2.84
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2