ethyl 5-(1H-indol-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 640714
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H30N4O3/c1-3-34-27(32)26-23-18-30(17-20-16-28-24-7-5-4-6-22(20)24)14-13-25(23)31(29-26)15-12-19-8-10-21(33-2)11-9-19/h4-11,16,28H,3,12-15,17-18H2,1-2H3
• InChIKey: PORMMYQYTOQWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indol-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indol-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-3-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.972975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.82325
• LogD (pH = 7.4): 4.1628246
• Log P: 4.2985244
• 摩尔折射率: 144.7334 cm^3
• 极化性: 51.931236 Å^3
• 极化表面积: 72.38 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: 6
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.38
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6