3-(4-methoxyphenyl)-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 551608
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(NC(=O)CC1c1c(nn(c1)CC=C)C)[nH]nc2c1ccc(cc1)OC
• Canonical SMILES: C=CCn1nc(c(c1)C1CC(=O)Nc2c1c(n[nH]2)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H21N5O2/c1-4-9-25-11-16(12(2)24-25)15-10-17(26)21-20-18(15)19(22-23-20)13-5-7-14(27-3)8-6-13/h4-8,11,15H,1,9-10H2,2-3H3,(H2,21,22,23,26)
• InChIKey: IBQAIAGWGQDLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-(4-methoxyphenyl)-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 10.859384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4960496
• LogD (pH = 7.4): 2.496645
• Log P: 2.4968014
• 摩尔折射率: 115.6552 cm^3
• 极化性: 40.033066 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.13
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5