N-(cyclopropylmethyl)-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 490588
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(NCc1cn(nc1)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: Cn1ncc(c1)CNS(=O)(=O)c1ccc(cc1)C(=O)NCC1CC1
• InChI: InChI=1S/C16H20N4O3S/c1-20-11-13(9-18-20)10-19-24(22,23)15-6-4-14(5-7-15)16(21)17-8-12-2-3-12/h4-7,9,11-12,19H,2-3,8,10H2,1H3,(H,17,21)
• InChIKey: MJLOZTNLWFHEAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.884336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81008387
• LogD (pH = 7.4): 0.8089193
• Log P: 0.8101795
• 摩尔折射率: 102.5457 cm^3
• 极化性: 35.124825 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.33
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6