N-{[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-fluoro-3-methylbenzene-1-sulfonamide

• ChemBase编号: 422680
• 分子式: C18H18FN5O2S
• 平均质量: 387.4312232
• 单一同位素质量: 387.11652406
• SMILES: n1(nc(nc1CNS(=O)(=O)c1cc(c(cc1)F)C)C1CC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)NCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C18H18FN5O2S/c1-12-10-14(7-8-15(12)19)27(25,26)21-11-17-22-18(13-5-6-13)23-24(17)16-4-2-3-9-20-16/h2-4,7-10,13,21H,5-6,11H2,1H3
• InChIKey: UHULLXXHFGVZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-fluoro-3-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-4-fluoro-3-methylbenzenesulfonamide
• 别名: N-[(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.784427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3894515
• LogD (pH = 7.4): 3.387872
• Log P: 3.3895066
• 摩尔折射率: 100.0258 cm^3
• 极化性: 37.883953 Å^3
• 极化表面积: 89.77 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: 1
• Log P: 2.51
• LOG S: -4.17
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5