ethyl 5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 334499
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n(nc1C)CC)C)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(C)nn(c1C)CC)CCO
• InChI: InChI=1S/C19H29N5O3/c1-5-23-14(4)15(13(3)20-23)11-22-8-7-17-16(12-22)18(19(26)27-6-2)21-24(17)9-10-25/h25H,5-12H2,1-4H3
• InChIKey: CSMPOIPYWQNSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09051117
• LogD (pH = 7.4): 0.73687285
• Log P: 0.76979667
• 摩尔折射率: 127.5016 cm^3
• 极化性: 39.277054 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.97
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5