1-(2-aminoethyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 847193
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1nnn(c1)CCN)C
• InChI: InChI=1S/C13H20N6OS/c1-3-4-12-16-9(2)11(21-12)7-15-13(20)10-8-19(6-5-14)18-17-10/h8H,3-7,14H2,1-2H3,(H,15,20)
• InChIKey: JZDHFLYPBSMPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.560527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.402484
• LogD (pH = 7.4): -1.5730268
• Log P: 0.48787114
• 摩尔折射率: 92.7365 cm^3
• 极化性: 30.717258 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.9
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7