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

• ChemBase编号: 784907
• 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)NCCc1nccs1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C14H20N6OS/c15-10-1-3-11(4-2-10)20-9-12(18-19-20)14(21)17-6-5-13-16-7-8-22-13/h7-11H,1-6,15H2,(H,17,21)/t10-,11+
• InChIKey: OHCBALVUNQMVJC-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.742799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.548738
• LogD (pH = 7.4): -2.2601435
• Log P: 0.3082731
• 摩尔折射率: 95.1101 cm^3
• 极化性: 31.992239 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: -0.14
• LOG S: -2.73
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5