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

• ChemBase编号: 517739
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C1CN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(C1)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-2-26-19(25)24-9-7-15(11-24)23-10-8-16-17(12-23)22-18(21-16)13-3-5-14(20)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,21,22)
• InChIKey: YEASMUPGAVECRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrrolidine-1-carboxylate
• IUPAC传统名: ethyl 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrrolidine-1-carboxylate
• 别名: ethyl 3-[2-(4-chlorophenyl)-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: 12.252851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2258533
• LogD (pH = 7.4): 2.332784
• Log P: 2.4074874
• 摩尔折射率: 111.4663 cm^3
• 极化性: 39.58311 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4