3-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-phenylbenzamide

• ChemBase编号: 668451
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S(=O)(=O)(NCc1c(n(nc1)C)C)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cnn(c1C)C)Nc1ccccc1
• InChI: InChI=1S/C19H20N4O3S/c1-14-16(12-20-23(14)2)13-21-27(25,26)18-10-6-7-15(11-18)19(24)22-17-8-4-3-5-9-17/h3-12,21H,13H2,1-2H3,(H,22,24)
• InChIKey: FEJFVZPRUXCIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-phenylbenzamide
• IUPAC传统名: 3-{[(1,5-dimethylpyrazol-4-yl)methyl]sulfamoyl}-N-phenylbenzamide
• 别名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 9.848579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2464783
• LogD (pH = 7.4): 2.2453618
• Log P: 2.246732
• 摩尔折射率: 117.3118 cm^3
• 极化性: 39.987614 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.68
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5