N-cyclobutyl-4-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 689195
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NCc1ncc(nc1)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ncc(nc1)C)NC1CCC1
• InChI: InChI=1S/C17H20N4O3S/c1-12-9-19-15(10-18-12)11-20-25(23,24)16-7-5-13(6-8-16)17(22)21-14-3-2-4-14/h5-10,14,20H,2-4,11H2,1H3,(H,21,22)
• InChIKey: DSCGQNYWSMCBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-4-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-4-({[(5-methyl-2-pyrazinyl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.878495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28934142
• LogD (pH = 7.4): 0.2880962
• Log P: 0.28937253
• 摩尔折射率: 93.268 cm^3
• 极化性: 36.52119 Å^3
• 极化表面积: 101.05 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: 0.74
• LOG S: -2.46
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5