4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(pyridin-3-yl)benzamide

• ChemBase编号: 862873
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(N(Cc1n[nH]cc1)C)c1ccc(C(=O)Nc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1cc[nH]n1)C)Nc1cccnc1
• InChI: InChI=1S/C17H17N5O3S/c1-22(12-15-8-10-19-21-15)26(24,25)16-6-4-13(5-7-16)17(23)20-14-3-2-9-18-11-14/h2-11H,12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: BYWYVIWQXLUELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• 别名: 4-{[methyl(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-3-pyridinylbenzamide

理论计算性质

JChem

• Acid pKa: 12.222347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9832702
• LogD (pH = 7.4): 1.0105994
• Log P: 1.0109701
• 摩尔折射率: 99.1637 cm^3
• 极化性: 37.43557 Å^3
• 极化表面积: 108.05 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: 2
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5