3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 752195
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1nc([nH]n1)N)C)C
• Canonical SMILES: Nc1[nH]nc(n1)CCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C13H20N6OS/c1-7(12-8(2)21-9(3)15-12)19(4)11(20)6-5-10-16-13(14)18-17-10/h7H,5-6H2,1-4H3,(H3,14,16,17,18)
• InChIKey: ODUZYGDRLVETDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 8.454678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3706971
• LogD (pH = 7.4): 1.3701204
• Log P: 1.4062012
• 摩尔折射率: 83.5162 cm^3
• 极化性: 30.612097 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.6
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5