2-{2-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 699475
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(n[nH]c2CC1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)CN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-3-12(2)18-15-10-23(9-8-16(15)21-22-18)17(25)11-24-19(26)13-6-4-5-7-14(13)20(24)27/h4-7,12H,3,8-11H2,1-2H3,(H,21,22)
• InChIKey: PZZQKVCPGSNKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-oxo-2-[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}isoindole-1,3-dione
• 别名: 2-[2-(3-sec-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.314687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6143376
• LogD (pH = 7.4): 1.6147923
• Log P: 1.6147982
• 摩尔折射率: 101.9031 cm^3
• 极化性: 37.536743 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4