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

• ChemBase编号: 570492
• 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(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H25N7O/c1-3-13(15-8-9-18-22(15)2)19-16(24)14-10-23(21-20-14)12-6-4-11(17)5-7-12/h8-13H,3-7,17H2,1-2H3,(H,19,24)/t11-,12+,13?
• InChIKey: YAHJOKJCYYBMNW-FUNVUKJBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.9424529
• Log P: 0.63794726
• 摩尔折射率: 113.599 cm^3
• 极化性: 34.5871 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.83529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2304769

Provided by Chembridge

• Log P: -0.42
• LOG S: -2.57
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2