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

• ChemBase编号: 402615
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CC1CC1
• InChI: InChI=1S/C22H29N3O2/c1-2-27-22(26)21-19-16-24(13-6-9-17-7-4-3-5-8-17)14-12-20(19)25(23-21)15-18-10-11-18/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: BVNZTFBADXFVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-(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): 2.006851
• LogD (pH = 7.4): 3.5791528
• Log P: 3.8581064
• 摩尔折射率: 119.1141 cm^3
• 极化性: 41.250942 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7