1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 590363
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(Cc2c(nc[nH]2)C)C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN1Cc1[nH]cnc1C
• InChI: InChI=1S/C23H26N4O/c1-16-6-3-7-18(12-16)19-8-4-9-20(13-19)26-23(28)22-10-5-11-27(22)14-21-17(2)24-15-25-21/h3-4,6-9,12-13,15,22H,5,10-11,14H2,1-2H3,(H,24,25)(H,26,28)
• InChIKey: QDHUUJIREZEQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.17306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6796966
• LogD (pH = 7.4): 3.3701603
• Log P: 3.5382295
• 摩尔折射率: 113.8501 cm^3
• 极化性: 44.29925 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.7
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5