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

• ChemBase编号: 564495
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CC)CC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H24N4O3S/c1-2-17-16-12-23(10-9-18(16)22-21-17)27(25,26)15-8-3-5-13(11-15)19(24)20-14-6-4-7-14/h3,5,8,11,14H,2,4,6-7,9-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RZDRFKSAQFXSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)benzamide
• IUPAC传统名: N-cyclobutyl-3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}benzamide
• 别名: N-cyclobutyl-3-[(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: 13.951091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6022142
• LogD (pH = 7.4): 1.6028217
• Log P: 1.6028296
• 摩尔折射率: 104.6125 cm^3
• 极化性: 39.904224 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: 2.4
• LOG S: -4.08
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4