N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 582492
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H21FN4O3S/c1-16(2,3)14-7-10(19-20-14)9-21(4)15(22)12-8-11(25(18,23)24)5-6-13(12)17/h5-8H,9H2,1-4H3,(H,19,20)(H2,18,23,24)
• InChIKey: VRDFIYKPRRHGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-fluoro-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.8989393
• LogD (pH = 7.4): 1.8968124
• Log P: 1.8995358
• 摩尔折射率: 93.7755 cm^3
• 极化性: 35.580677 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.549518
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4