2-[N-(3-fluorophenyl)methanesulfonamido]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 654681
• 分子式: C13H16FN5O3S
• 平均质量: 341.3612432
• 单一同位素质量: 341.09578862
• SMILES: S(=O)(=O)(N(CC(=O)NC(c1ncn[nH]1)C)c1cc(F)ccc1)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)F)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C13H16FN5O3S/c1-9(13-15-8-16-18-13)17-12(20)7-19(23(2,21)22)11-5-3-4-10(14)6-11/h3-6,8-9H,7H2,1-2H3,(H,17,20)(H,15,16,18)
• InChIKey: USPVHBCBBYOIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.2233925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40931135
• LogD (pH = 7.4): -0.467624
• Log P: -0.40845206
• 摩尔折射率: 81.9528 cm^3
• 极化性: 31.423834 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.06
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5