N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 386625
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H25N7O/c1-10(7-13-8-11(2)19-20-13)18-16(24)15-9-23(22-21-15)14-5-3-12(17)4-6-14/h8-10,12,14H,3-7,17H2,1-2H3,(H,18,24)(H,19,20)/t10?,12-,14+
• InChIKey: JVIFIKZLCNMTLF-NANZOTIMSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-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-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852186
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6865692
• LogD (pH = 7.4): -2.3973854
• Log P: 0.18496579
• 摩尔折射率: 103.3159 cm^3
• 极化性: 34.589375 Å^3
• 极化表面积: 114.51 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: 3
• Log P: -0.42
• LOG S: -2.57
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 5