3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 367286
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCc1ccncn1
• InChI: InChI=1S/C16H16N6O3S/c23-16(18-9-13-4-6-17-11-19-13)12-2-1-3-15(8-12)26(24,25)21-10-14-5-7-20-22-14/h1-8,11,21H,9-10H2,(H,18,23)(H,20,22)
• InChIKey: AOIXQTKFNZYZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86407
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.130264
• LogD (pH = 7.4): -0.13148752
• Log P: -0.13016734
• 摩尔折射率: 95.6202 cm^3
• 极化性: 36.402645 Å^3
• 极化表面积: 129.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.73
• 极化表面积: 129.73 Å^2
• 可自由旋转的化学键: 6