N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 579601
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)N1CCSCC1
• InChI: InChI=1S/C15H19N5O3S2/c1-11-17-14(19-18-11)10-16-25(22,23)13-4-2-3-12(9-13)15(21)20-5-7-24-8-6-20/h2-4,9,16H,5-8,10H2,1H3,(H,17,18,19)
• InChIKey: DCIUBIICTPHSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.978894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5076998
• LogD (pH = 7.4): 0.49722904
• Log P: 0.50816077
• 摩尔折射率: 98.77 cm^3
• 极化性: 37.350956 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.75
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4