4-chloro-N,N-dimethyl-5-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine

• ChemBase编号: 604243
• 分子式: C13H16ClN7S
• 平均质量: 337.83104
• 单一同位素质量: 337.08764223
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(CCc2n(cnn2)C)ccn1
• Canonical SMILES: Clc1nc(sc1c1nccn1CCc1nncn1C)N(C)C
• InChI: InChI=1S/C13H16ClN7S/c1-19(2)13-17-11(14)10(22-13)12-15-5-7-21(12)6-4-9-18-16-8-20(9)3/h5,7-8H,4,6H2,1-3H3
• InChIKey: YMNJGUMBXUQUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-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): 1.4047126
• LogD (pH = 7.4): 1.5523129
• Log P: 1.5546434
• 摩尔折射率: 100.4783 cm^3
• 极化性: 32.87112 Å^3
• 极化表面积: 64.66 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: 0
• Log P: -0.52
• LOG S: -2.53
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5