5-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 487312
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H23N5O/c1-14-17(24-18(23-14)16-6-4-3-5-7-16)19(26)22-12-20(8-9-20)13-25-11-10-21-15(25)2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: TZVDKWJSCFPKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.621468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1185178
• LogD (pH = 7.4): 1.89253
• Log P: 2.1371746
• 摩尔折射率: 111.0709 cm^3
• 极化性: 38.662285 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.24
• LOG S: -3.66
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6