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

• ChemBase编号: 692576
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C18H26N6O/c1-12-4-3-9-20-16(12)10-13(2)21-18(25)17-11-24(23-22-17)15-7-5-14(19)6-8-15/h3-4,9,11,13-15H,5-8,10,19H2,1-2H3,(H,21,25)/t13?,14-,15+
• InChIKey: RCXITBNHZSCHJC-GOOCMWNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.852461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.615808
• LogD (pH = 7.4): -1.2005657
• Log P: 1.3837255
• 摩尔折射率: 107.3556 cm^3
• 极化性: 36.86155 Å^3
• 极化表面积: 98.72 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: -0.01
• LOG S: -1.7
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5