N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 433235
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O/c1-24(13-18-20-15-9-5-6-10-16(15)21-18)19(26)17-12-25(23-22-17)11-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11,13H2,1H3,(H,20,21)
• InChIKey: HGIOFAPVJFSNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.469096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7778256
• LogD (pH = 7.4): 2.900388
• Log P: 2.9022539
• 摩尔折射率: 110.4133 cm^3
• 极化性: 38.773453 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5