1-cyclohexyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 646225
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H24N6O/c1-13-6-5-9-15-18(13)22-17(21-15)10-11-20-19(26)16-12-25(24-23-16)14-7-3-2-4-8-14/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3,(H,20,26)(H,21,22)
• InChIKey: IYNRYTXHKBTKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.592666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.579239
• LogD (pH = 7.4): 3.0996037
• Log P: 3.1139991
• 摩尔折射率: 110.5264 cm^3
• 极化性: 38.696262 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.54
• LOG S: -6.11
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5