6-({3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(methylsulfanyl)pyridine-3-carbonitrile

• ChemBase编号: 497159
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(c(C#N)cc1)SC)C1CCCC1
• Canonical SMILES: CSc1nc(ccc1C#N)CN1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C19H23N5S/c1-25-19-14(10-20)6-7-15(21-19)11-24-9-8-17-16(12-24)18(23-22-17)13-4-2-3-5-13/h6-7,13H,2-5,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: PBCVHDXJWYJRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(methylsulfanyl)pyridine-3-carbonitrile
• IUPAC传统名: 6-({3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(methylsulfanyl)pyridine-3-carbonitrile
• 别名: 6-[(3-cyclopentyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-2-(methylthio)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.696418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9527087
• LogD (pH = 7.4): 3.2848177
• Log P: 3.417362
• 摩尔折射率: 103.5058 cm^3
• 极化性: 39.045795 Å^3
• 极化表面积: 68.6 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.61
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4