1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 831050
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4O/c1-17-6-3-7-18(14-17)19-8-4-9-20(15-19)25-23(28)21-10-5-12-27(21)16-22-24-11-13-26(22)2/h3-4,6-9,11,13-15,21H,5,10,12,16H2,1-2H3,(H,25,28)
• InChIKey: MRGQVHWNICZBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.234099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9122658
• LogD (pH = 7.4): 3.746355
• Log P: 3.7837007
• 摩尔折射率: 113.6048 cm^3
• 极化性: 44.294876 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5