1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 459528
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(n(nc1CO)C)CCN(C2)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C19H21N5O3/c1-23-17-8-9-24(10-12(17)16(11-25)22-23)18(26)7-6-15-19(27)21-14-5-3-2-4-13(14)20-15/h2-5,25H,6-11H2,1H3,(H,21,27)
• InChIKey: YGULPUKJSUIWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.038772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38422957
• LogD (pH = 7.4): 0.38415772
• Log P: 0.38425648
• 摩尔折射率: 109.9524 cm^3
• 极化性: 38.81294 Å^3
• 极化表面积: 104.37 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4