N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 663968
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-24-11-10-16-15(12-24)19(23-22-16)20(25)21-17-8-5-9-18(17)26-13-14-6-3-2-4-7-14/h2-4,6-7,17-18H,5,8-13H2,1H3,(H,21,25)(H,22,23)/t17-,18-/m1/s1
• InChIKey: ITVYIAFLDQXFIA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.002892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40991756
• LogD (pH = 7.4): 1.8590328
• Log P: 1.9651881
• 摩尔折射率: 102.3272 cm^3
• 极化性: 38.663776 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5