5-chloro-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]thiophene-2-sulfonamide

• ChemBase编号: 683631
• 分子式: C17H19ClN4O2S3
• 平均质量: 443.00636
• 单一同位素质量: 442.03586655
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NC(c1n(c(nn1)SCc1c(C)cccc1)C)C
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C17H19ClN4O2S3/c1-11-6-4-5-7-13(11)10-25-17-20-19-16(22(17)3)12(2)21-27(23,24)15-9-8-14(18)26-15/h4-9,12,21H,10H2,1-3H3
• InChIKey: YMQRCGAXGJNIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]thiophene-2-sulfonamide
• 别名: 5-chloro-N-(1-{4-methyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.833668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4769697
• LogD (pH = 7.4): 4.463281
• Log P: 4.4771733
• 摩尔折射率: 111.7794 cm^3
• 极化性: 43.537968 Å^3
• 极化表面积: 76.88 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: 2.97
• LOG S: -6.08
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6