N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide

• ChemBase编号: 398528
• 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)NCc2c(n(nc2)CC)C)ccc1)NCCF
• Canonical SMILES: FCCNS(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1C)CC
• InChI: InChI=1S/C16H21FN4O3S/c1-3-21-12(2)14(11-19-21)10-18-16(22)13-5-4-6-15(9-13)25(23,24)20-8-7-17/h4-6,9,11,20H,3,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: IMHKYRNKWKJJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-{[(2-fluoroethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.375705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78668493
• LogD (pH = 7.4): 0.78291315
• Log P: 0.7869612
• 摩尔折射率: 105.1022 cm^3
• 极化性: 35.53234 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7