2-(2-hydroxyethyl)-6-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 781101
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)C1Oc3c(N(C1)C)cccc3)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C18H22N4O4/c1-20-11-16(26-15-5-3-2-4-14(15)20)18(25)21-7-6-12-13(10-21)19-22(8-9-23)17(12)24/h2-5,16,19,23H,6-11H2,1H3
• InChIKey: ZGWJDHKNIGYGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 14.418348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5950701
• LogD (pH = 7.4): -0.59505564
• Log P: -0.5950554
• 摩尔折射率: 106.9839 cm^3
• 极化性: 36.056065 Å^3
• 极化表面积: 85.35 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: 2
• Log P: 0.09
• LOG S: -3.2
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 3