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

• ChemBase编号: 847898
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(c1)C)Nc1cccnc1
• InChI: InChI=1S/C17H17N5O3S/c1-12-8-15(22-21-12)11-19-26(24,25)16-6-2-4-13(9-16)17(23)20-14-5-3-7-18-10-14/h2-10,19H,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GJNDJWJIIQNVGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.95903575
• LogD (pH = 7.4): 0.98510325
• Log P: 0.9868553
• 摩尔折射率: 99.4167 cm^3
• 极化性: 37.35884 Å^3
• 极化表面积: 116.84 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: 3
• Log P: 1.15
• LOG S: -2.89
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5