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

• ChemBase编号: 595090
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nn(c1CCN(C2)CC1CC1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CC1CC1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(17-5-3-2-4-6-17)22-21(27)20-18-14-24(13-16-7-8-16)10-9-19(18)25(23-20)11-12-26/h2-6,15-16,26H,7-14H2,1H3,(H,22,27)
• InChIKey: XBYNENZBCMAJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5159374
• LogD (pH = 7.4): 1.2158707
• Log P: 1.7653809
• 摩尔折射率: 117.6704 cm^3
• 极化性: 40.35258 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -4.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7