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

• ChemBase编号: 632381
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S(=O)(=O)(NCc1cc(n[nH]1)c1ccccc1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O3S/c1-23(2)19(24)15-9-6-10-17(11-15)27(25,26)20-13-16-12-18(22-21-16)14-7-4-3-5-8-14/h3-12,20H,13H2,1-2H3,(H,21,22)
• InChIKey: LJCUKUSZJDCMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0825334
• LogD (pH = 7.4): 2.0813565
• Log P: 2.082679
• 摩尔折射率: 104.9261 cm^3
• 极化性: 41.299057 Å^3
• 极化表面积: 95.16 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: 1.37
• LOG S: -3.17
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5