6-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 626012
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C19H21N5O3/c1-3-10(2)16-12-9-24(7-6-13(12)22-23-16)19(27)11-4-5-14-15(8-11)21-18(26)17(25)20-14/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: BEIGXGGDWGRECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(3-sec-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.029388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5084323
• LogD (pH = 7.4): 1.5079317
• Log P: 1.508905
• 摩尔折射率: 103.7984 cm^3
• 极化性: 37.042355 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.4
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3