4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 433450
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C1CC(=O)Nc2c1c(nn2C)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-13(2)20-19-16(11-18(27)23-21(19)25(3)24-20)14-6-7-17(28-4)15(10-14)12-26-9-5-8-22-26/h5-10,13,16H,11-12H2,1-4H3,(H,23,27)
• InChIKey: KMKLQKNIKFQWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• 摩尔折射率: 130.7583 cm^3
• 极化性: 40.610935 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.266583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8237271
• LogD (pH = 7.4): 2.8241413
• Log P: 2.8241472

Provided by Chembridge

• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.65