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

• ChemBase编号: 538626
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1ncsc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1ncsc1
• InChI: InChI=1S/C14H20N6OS/c15-10-1-3-12(4-2-10)20-7-13(18-19-20)14(21)16-6-5-11-8-22-9-17-11/h7-10,12H,1-6,15H2,(H,16,21)/t10-,12+
• InChIKey: NOFPSZBJVMSBSN-KLPPZKSPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.743167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5403373
• LogD (pH = 7.4): -2.2518382
• Log P: 0.3166298
• 摩尔折射率: 95.2609 cm^3
• 极化性: 31.990849 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: -1.1
• LOG S: -1.91
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5