3-(2,2-dimethylpropyl)-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 849553
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)CC(C)(C)C
• Canonical SMILES: O=C(c1cc2n(n1)cccc2)N1CCc2c(C1)c(n[nH]2)CC(C)(C)C
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)11-17-14-12-23(9-7-15(14)20-21-17)18(25)16-10-13-6-4-5-8-24(13)22-16/h4-6,8,10H,7,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: VURYHGKQSMROMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylpropyl)-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,2-dimethylpropyl)-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2,2-dimethylpropyl)-5-(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4216585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8098826
• LogD (pH = 7.4): 2.8104053
• Log P: 2.810412
• 摩尔折射率: 108.9183 cm^3
• 极化性: 37.10966 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.16
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3