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

• ChemBase编号: 833386
• 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(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(Cc1cccc(n1)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H26N6O/c1-12-4-3-5-15(20-12)10-13(2)21-18(25)17-11-24(23-22-17)16-8-6-14(19)7-9-16/h3-5,11,13-14,16H,6-10,19H2,1-2H3,(H,21,25)/t13?,14-,16+
• InChIKey: IQOLTFRGLRIUQV-HACWVTTISA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(6-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-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0549238
• LogD (pH = 7.4): -1.5836401
• Log P: 1.0016743
• 摩尔折射率: 106.9059 cm^3
• 极化性: 36.861675 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