1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 324768
• 分子式: C24H27N5O4S
• 平均质量: 481.56728
• 单一同位素质量: 481.17837537
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(cs1)OCCO3)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1scc2c1OCCO2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H27N5O4S/c1-15(2)12-29-18-5-7-28(24(31)22-21-19(14-34-22)32-8-9-33-21)13-17(18)20(27-29)23(30)26-11-16-4-3-6-25-10-16/h3-4,6,10,14-15H,5,7-9,11-13H2,1-2H3,(H,26,30)
• InChIKey: CIDBSABLADLNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7195159
• LogD (pH = 7.4): 1.7910303
• Log P: 1.792044
• 摩尔折射率: 139.3936 cm^3
• 极化性: 48.073563 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.72
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5