ethyl 3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrrolidine-1-carboxylate

• ChemBase编号: 404753
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C1CN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(C1)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N4O3/c1-3-27-20(25)24-10-8-15(12-24)23-11-9-17-18(13-23)22-19(21-17)14-4-6-16(26-2)7-5-14/h4-7,15H,3,8-13H2,1-2H3,(H,21,22)
• InChIKey: UISNXFCKQBCJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrrolidine-1-carboxylate
• IUPAC传统名: ethyl 3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrrolidine-1-carboxylate
• 别名: ethyl 3-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.32404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45600793
• LogD (pH = 7.4): 1.5692493
• Log P: 1.6457714
• 摩尔折射率: 113.1247 cm^3
• 极化性: 40.22642 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.52
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5