N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 686964
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C17H27N7OS/c1-12(16-13(2)26-14(3)19-16)22(4)17(25)15-11-24(21-20-15)10-9-23-7-5-18-6-8-23/h11-12,18H,5-10H2,1-4H3
• InChIKey: HIFYIFIWZBIALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1606364
• LogD (pH = 7.4): -0.83499265
• Log P: 0.9892165
• 摩尔折射率: 113.8824 cm^3
• 极化性: 38.85759 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.59
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6