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

• ChemBase编号: 520959
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)CSc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)cccc2)N1CCc2c(C1)c(CSc1ccccc1)n[nH]2
• InChI: InChI=1S/C21H19N5OS/c27-21(19-12-15-6-4-5-10-26(15)24-19)25-11-9-18-17(13-25)20(23-22-18)14-28-16-7-2-1-3-8-16/h1-8,10,12H,9,11,13-14H2,(H,22,23)
• InChIKey: UPZSLXWTDJAEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(phenylsulfanyl)methyl]-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-[(phenylsulfanyl)methyl]-5-{pyrazolo[1,5-a]pyridine-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-[(phenylthio)methyl]-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: 12.475839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0696673
• LogD (pH = 7.4): 3.0696952
• Log P: 3.0696993
• 摩尔折射率: 123.0721 cm^3
• 极化性: 42.461876 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 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: -4.54
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4