N-(1-hydroxybutan-2-yl)-5-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1H-imidazole-4-carboxamide

• ChemBase编号: 323547
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1nc([nH]c1C)c1ccccc1)Cc1cccnc1)CO
• InChI: InChI=1S/C21H24N4O2/c1-3-18(14-26)25(13-16-8-7-11-22-12-16)21(27)19-15(2)23-20(24-19)17-9-5-4-6-10-17/h4-12,18,26H,3,13-14H2,1-2H3,(H,23,24)
• InChIKey: FBMDUTHMUKPTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1H-imidazole-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.551618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4403267
• LogD (pH = 7.4): 2.51739
• Log P: 2.5187461
• 摩尔折射率: 115.4547 cm^3
• 极化性: 40.53119 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.41
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7