N-cyclopropyl-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)benzamide

• ChemBase编号: 700441
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CC)CC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C18H22N4O3S/c1-2-16-15-11-22(10-9-17(15)21-20-16)26(24,25)14-7-3-12(4-8-14)18(23)19-13-5-6-13/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: XCPVNHROCVGGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}benzamide
• 别名: N-cyclopropyl-4-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.933298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1576456
• LogD (pH = 7.4): 1.1582531
• Log P: 1.158261
• 摩尔折射率: 100.0115 cm^3
• 极化性: 38.07125 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4