4-[3-cyclopropyl-5-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 572585
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c2[nH]nc(c2C)CC)nc(nn1c1ccc(S(=O)(=O)N)cc1)C1CC1
• Canonical SMILES: CCc1n[nH]c(c1C)c1nc(nn1c1ccc(cc1)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C17H20N6O2S/c1-3-14-10(2)15(21-20-14)17-19-16(11-4-5-11)22-23(17)12-6-8-13(9-7-12)26(18,24)25/h6-9,11H,3-5H2,1-2H3,(H,20,21)(H2,18,24,25)
• InChIKey: OJESCZWUALZLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-5-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[3-cyclopropyl-5-(5-ethyl-4-methyl-2H-pyrazol-3-yl)-1,2,4-triazol-1-yl]benzenesulfonamide
• 别名: 4-[3-cyclopropyl-5-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.660142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.805713
• LogD (pH = 7.4): 2.8057017
• Log P: 2.8059223
• 摩尔折射率: 110.7014 cm^3
• 极化性: 38.96709 Å^3
• 极化表面积: 119.55 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: 1.46
• LOG S: -3.16
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 5