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

• ChemBase编号: 634973
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C17H24N6O/c1-12-9-19-8-7-13(12)10-22(2)17(24)16-11-23(21-20-16)15-5-3-14(18)4-6-15/h7-9,11,14-15H,3-6,10,18H2,1-2H3/t14-,15+
• InChIKey: YPRHULIUYYHAPD-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2735312
• LogD (pH = 7.4): -1.7165418
• Log P: 1.029965
• 摩尔折射率: 103.6563 cm^3
• 极化性: 35.020954 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -1.02
• LOG S: -0.73
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4