1-butyl-4-(3-cyclohexyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 749030
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(NC(=O)CC1c1c(n[nH]c1)C1CCCCC1)n(nc2)CCCC
• Canonical SMILES: CCCCn1ncc2c1NC(=O)CC2c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-2-3-9-24-19-16(12-21-24)14(10-17(25)22-19)15-11-20-23-18(15)13-7-5-4-6-8-13/h11-14H,2-10H2,1H3,(H,20,23)(H,22,25)
• InChIKey: RLZWJGOJJQCHCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.250745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3269114
• LogD (pH = 7.4): 3.3275397
• Log P: 3.3275483
• 摩尔折射率: 110.3409 cm^3
• 极化性: 37.058212 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5