2-[N-(4-methylphenyl)methanesulfonamido]-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 489296
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(N(CC(=O)NCCc1n(cnn1)C(C)C)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCCc1nncn1C(C)C
• InChI: InChI=1S/C17H25N5O3S/c1-13(2)21-12-19-20-16(21)9-10-18-17(23)11-22(26(4,24)25)15-7-5-14(3)6-8-15/h5-8,12-13H,9-11H2,1-4H3,(H,18,23)
• InChIKey: SVDDINVPQTWGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.735867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06916456
• LogD (pH = 7.4): -0.06901307
• Log P: -0.06901112
• 摩尔折射率: 101.3567 cm^3
• 极化性: 38.833843 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.44
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7