N-cyclopropyl-4-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 585627
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N(CCc1cn(nc1)C)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: Cn1ncc(c1)CCN(S(=O)(=O)c1ccc(cc1)C(=O)NC1CC1)C
• InChI: InChI=1S/C17H22N4O3S/c1-20-12-13(11-18-20)9-10-21(2)25(23,24)16-7-3-14(4-8-16)17(22)19-15-5-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,19,22)
• InChIKey: MFFBVIFLHMYIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{methyl[2-(1-methylpyrazol-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.090265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.007402
• LogD (pH = 7.4): 1.0075027
• Log P: 1.007504
• 摩尔折射率: 107.4666 cm^3
• 极化性: 36.958965 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.03
• LOG S: -2.72
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6