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

• ChemBase编号: 670850
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCN(C2)C1CCCC1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCCC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-13-12-25-19-10-11-24(17-8-4-5-9-17)15-18(19)20(23-25)21(27)22-14-16-6-2-1-3-7-16/h1-3,6-7,17,26H,4-5,8-15H2,(H,22,27)
• InChIKey: HJZQTXSZCCNFAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58446354
• LogD (pH = 7.4): 1.1837889
• Log P: 1.9229305
• 摩尔折射率: 117.7228 cm^3
• 极化性: 40.35302 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -4.31
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6