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

• ChemBase编号: 853569
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H27N7O/c1-22(9-3-4-13-10-19-23(2)11-13)17(25)16-12-24(21-20-16)15-7-5-14(18)6-8-15/h10-12,14-15H,3-9,18H2,1-2H3/t14-,15+
• InChIKey: QOESJKQKGQIWRU-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): -2.1327004
• LogD (pH = 7.4): -1.8458458
• Log P: 0.89530605
• 摩尔折射率: 119.0314 cm^3
• 极化性: 36.423565 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.01
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6