N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 390132
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H24N4O/c1-15-23-19-8-7-17(13-20(19)24-15)21(26)25(18-5-3-2-4-6-18)14-16-9-11-22-12-10-16/h7-13,18H,2-6,14H2,1H3,(H,23,24)
• InChIKey: AFXRLBUAACIVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclohexyl-2-methyl-N-(pyridin-4-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5975778
• LogD (pH = 7.4): 2.9799235
• Log P: 2.9866323
• 摩尔折射率: 101.7509 cm^3
• 极化性: 40.11012 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4