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

• ChemBase编号: 783257
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(c(nn1C1CCCC1)C)C(c1oc(c3n[nH]cc3)cc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc(o2)c2n[nH]cc2)c2c(N1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C19H21N5O2/c1-11-18-13(15-6-7-16(26-15)14-8-9-20-22-14)10-17(25)21-19(18)24(23-11)12-4-2-3-5-12/h6-9,12-13H,2-5,10H2,1H3,(H,20,22)(H,21,25)
• InChIKey: IMBVOIXLMWUDHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1797996
• LogD (pH = 7.4): 2.1802123
• Log P: 2.1802187
• 摩尔折射率: 108.7879 cm^3
• 极化性: 37.5189 Å^3
• 极化表面积: 88.74 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: 2.7
• LOG S: -4.07
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 3