ethyl 5-[({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 822551
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H26N4O3/c1-3-27-20(26)18-17(22-13-23-18)19(25)21-10-15-8-9-24(11-15)12-16-7-5-4-6-14(16)2/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: QVYKAINFGHNHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)carbamoyl]-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)carbamoyl]-1H-imidazole-4-carboxylate
• 别名: ethyl 5-[({[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}amino)carbonyl]-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.3147216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6551793
• LogD (pH = 7.4): -0.98196006
• Log P: -0.5889885
• 摩尔折射率: 104.4904 cm^3
• 极化性: 39.47279 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.57
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8