methyl 3-[1-(2-hydroxyethyl)-3-[(1-phenylethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 322166
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CCC(=O)OC)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H28N4O4/c1-15(16-6-4-3-5-7-16)22-21(28)20-17-14-24(11-9-19(27)29-2)10-8-18(17)25(23-20)12-13-26/h3-7,15,26H,8-14H2,1-2H3,(H,22,28)
• InChIKey: XGRUTILZQDLOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(2-hydroxyethyl)-3-[(1-phenylethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[1-(2-hydroxyethyl)-3-[(1-phenylethyl)carbamoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-(1-(2-hydroxyethyl)-3-{[(1-phenylethyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanoate

理论计算性质

JChem

• Acid pKa: 14.166986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6784404
• LogD (pH = 7.4): 0.6957263
• Log P: 0.8456937
• 摩尔折射率: 121.2815 cm^3
• 极化性: 41.876648 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.12
• LOG S: -4.12
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8