2-fluoro-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 566959
• 分子式: C14H18FN5O3S
• 平均质量: 355.3878232
• 单一同位素质量: 355.11143868
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1cc(S(=O)(=O)N)ccc1F)C
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C14H18FN5O3S/c1-8(2)20-7-17-19-13(20)9(3)18-14(21)11-6-10(24(16,22)23)4-5-12(11)15/h4-9H,1-3H3,(H,18,21)(H2,16,22,23)
• InChIKey: SDIMCNIKSNVYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.080695614
• LogD (pH = 7.4): 0.07812599
• Log P: 0.08083606
• 摩尔折射率: 88.076 cm^3
• 极化性: 32.944298 Å^3
• 极化表面积: 119.97 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: 0.07
• LOG S: -3.16
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5