ethyl 5-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 849635
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(nc1C)C)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(nc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H30N6O3/c1-4-33-24(32)23-20-15-28(22(31)16-30-18(3)25-17(2)26-30)14-12-21(20)29(27-23)13-8-11-19-9-6-5-7-10-19/h5-7,9-10H,4,8,11-16H2,1-3H3
• InChIKey: MNNWKQWWDSSCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1833863
• LogD (pH = 7.4): 2.1841743
• Log P: 2.1841843
• 摩尔折射率: 148.0848 cm^3
• 极化性: 47.131798 Å^3
• 极化表面积: 95.14 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: 8
• 质子供体: 0
• Log P: 2.65
• LOG S: -6.07
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 7