4-chloro-N,N-dimethyl-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,3-thiazol-2-amine

• ChemBase编号: 655824
• 分子式: C13H13ClN6S
• 平均质量: 320.80052
• 单一同位素质量: 320.06109313
• SMILES: c1(c2nnn(c2)Cc2ncccc2)c(nc(s1)N(C)C)Cl
• Canonical SMILES: Clc1nc(sc1c1nnn(c1)Cc1ccccn1)N(C)C
• InChI: InChI=1S/C13H13ClN6S/c1-19(2)13-16-12(14)11(21-13)10-8-20(18-17-10)7-9-5-3-4-6-15-9/h3-6,8H,7H2,1-2H3
• InChIKey: JKGWBUYAJWZEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-[1-(pyridin-2-ylmethyl)-1,2,3-triazol-4-yl]-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8643382
• LogD (pH = 7.4): 2.9129338
• Log P: 2.9135928
• 摩尔折射率: 94.7766 cm^3
• 极化性: 32.261063 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.62
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4