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

• ChemBase编号: 336884
• 分子式: C13H16ClN7S
• 平均质量: 337.83104
• 单一同位素质量: 337.08764223
• SMILES: c1(c2n(C(c3n(cnn3)C)C)ccn2)c(nc(s1)N(C)C)Cl
• Canonical SMILES: Clc1nc(sc1c1nccn1C(c1nncn1C)C)N(C)C
• InChI: InChI=1S/C13H16ClN7S/c1-8(11-18-16-7-20(11)4)21-6-5-15-12(21)9-10(14)17-13(22-9)19(2)3/h5-8H,1-4H3
• InChIKey: RTSBWPUYTHPTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{1-[1-(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-[1-(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-[1-(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): 1.7575366
• LogD (pH = 7.4): 1.8844516
• Log P: 1.8863949
• 摩尔折射率: 100.2728 cm^3
• 极化性: 32.94534 Å^3
• 极化表面积: 64.66 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: -0.35
• LOG S: -2.67
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4