1-[(2-methoxyphenyl)methyl]-4-{1H-pyrrolo[2,3-c]pyridin-5-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 449690
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12c(C(c3ncc4c(c3)cc[nH]4)CC(=O)N2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1NC(=O)CC2c1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H19N5O2/c1-28-19-5-3-2-4-14(19)12-26-21-16(10-24-26)15(9-20(27)25-21)17-8-13-6-7-22-18(13)11-23-17/h2-8,10-11,15,22H,9,12H2,1H3,(H,25,27)
• InChIKey: NZFDGBPDYYOFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-{1H-pyrrolo[2,3-c]pyridin-5-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-{1H-pyrrolo[2,3-c]pyridin-5-yl}-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-methoxybenzyl)-4-(1H-pyrrolo[2,3-c]pyridin-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.195299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9831277
• LogD (pH = 7.4): 2.0317082
• Log P: 2.0323675
• 摩尔折射率: 116.5937 cm^3
• 极化性: 40.909317 Å^3
• 极化表面积: 84.83 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: 1.87
• LOG S: -3.52
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4