N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 691731
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H23N7O/c1-11-21-15-7-2-12(8-16(15)22-11)9-20-18(26)17-10-25(24-23-17)14-5-3-13(19)4-6-14/h2,7-8,10,13-14H,3-6,9,19H2,1H3,(H,20,26)(H,21,22)/t13-,14+
• InChIKey: LRGRAFDVHVRHGH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8866901
• LogD (pH = 7.4): -1.8521886
• Log P: 0.73298204
• 摩尔折射率: 109.2265 cm^3
• 极化性: 38.378117 Å^3
• 极化表面积: 114.51 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.17
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 4