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

• ChemBase编号: 556124
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)C)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)C)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-4-28-22(27)20-18-15-24(21(26)16(2)3)14-12-19(18)25(23-20)13-8-11-17-9-6-5-7-10-17/h5-7,9-10,16H,4,8,11-15H2,1-3H3
• InChIKey: UPKBBHXPIQHGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methylpropanoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-methylpropanoyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-isobutyryl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5479453
• LogD (pH = 7.4): 3.5479455
• Log P: 3.5479455
• 摩尔折射率: 120.6447 cm^3
• 极化性: 41.742664 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -5.56
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5