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

• ChemBase ID: 429188
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1Oc3c(OC1)cccc3)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C27H28N4O4/c32-26(24-18-34-22-10-4-5-11-23(22)35-24)30-15-12-21-20(17-30)25(27(33)29-13-6-7-14-29)28-31(21)16-19-8-2-1-3-9-19/h1-5,8-11,24H,6-7,12-18H2
• InChIKey: ADUBZXCXPPVJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.650107
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5143616
• LogD (pH = 7.4): 2.5143597
• Log P: 2.514362
• Molar Refractivity: 141.9278 cm^3
• Polarizability: 49.731037 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.17
• LOG S: -4.74
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4