N-cyclopentyl-3-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 618640
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N(Cc1cn(nc1)C)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: Cn1ncc(c1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H24N4O3S/c1-21-12-14(11-19-21)13-22(2)26(24,25)17-9-5-6-15(10-17)18(23)20-16-7-3-4-8-16/h5-6,9-12,16H,3-4,7-8,13H2,1-2H3,(H,20,23)
• InChIKey: HXTFGDVPQHIRJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.113314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6079007
• LogD (pH = 7.4): 1.607979
• Log P: 1.6079801
• 摩尔折射率: 111.9136 cm^3
• 极化性: 38.79023 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.41
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5