5-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 535336
• 分子式: C13H19ClN4O2S2
• 平均质量: 362.89856
• 单一同位素质量: 362.06379555
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(S(=O)(=O)c1c(C)nn(c1Cl)C)C)C
• InChI: InChI=1S/C13H19ClN4O2S2/c1-7-12(13(14)17(5)16-7)22(19,20)18(6)8(2)11-9(3)21-10(4)15-11/h8H,1-6H3
• InChIKey: SVRJNTNASZWUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethylpyrazole-4-sulfonamide
• 别名: 5-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7041731
• LogD (pH = 7.4): 1.7073019
• Log P: 1.7073418
• 摩尔折射率: 99.5998 cm^3
• 极化性: 34.439434 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3