N-cyclopropyl-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 594648
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C1CC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1n[nH]c(c1)C1CC1)NC1CC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(19-13-5-6-13)12-3-7-15(8-4-12)25(23,24)18-10-14-9-16(21-20-14)11-1-2-11/h3-4,7-9,11,13,18H,1-2,5-6,10H2,(H,19,22)(H,20,21)
• InChIKey: SKJIPVJVKCOKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.878457
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0761586
• LogD (pH = 7.4): 1.0750154
• Log P: 1.0762932
• 摩尔折射率: 94.4198 cm^3
• 极化性: 36.242367 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6