N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 348146
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1ccc(n2c(ncc2)C)cc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-14(2)19-22-10-11-24(19)15(3)20(26)23-13-17-5-7-18(8-6-17)25-12-9-21-16(25)4/h5-12,14-15H,13H2,1-4H3,(H,23,26)
• InChIKey: OUCIMJRSJSZPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.240161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6163346
• LogD (pH = 7.4): 2.2523792
• Log P: 2.519222
• 摩尔折射率: 111.8507 cm^3
• 极化性: 39.60404 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.36
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6