N-cyclopentyl-3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 712071
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCc1ncc(nc1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H22N4O3S/c1-13-10-20-16(11-19-13)12-21-26(24,25)17-8-4-5-14(9-17)18(23)22-15-6-2-3-7-15/h4-5,8-11,15,21H,2-3,6-7,12H2,1H3,(H,22,23)
• InChIKey: UQONWOKBUXMTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.7339095
• LogD (pH = 7.4): 0.7326226
• Log P: 0.7339412
• 摩尔折射率: 97.869 cm^3
• 极化性: 38.354145 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
• Acid pKa: 9.86432
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5