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

• ChemBase编号: 553623
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c12c(nn(c1CCN(C2)C(COC)C)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: COCC(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)OCC)C
• InChI: InChI=1S/C22H31N3O3/c1-4-28-22(26)21-19-15-24(17(2)16-27-3)14-12-20(19)25(23-21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,17H,4,8,11-16H2,1-3H3
• InChIKey: PITFKZSQZUXWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-methoxypropan-2-yl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1-methoxypropan-2-yl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2-methoxy-1-methylethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2723165
• LogD (pH = 7.4): 3.3765512
• Log P: 3.4471285
• 摩尔折射率: 122.6344 cm^3
• 极化性: 42.671917 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.6
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7