6-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 791999
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1Cc3c(c(=O)n([nH]3)CCO)CC1)C)ncn2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C18H23N7O3/c1-11-13(12(2)25-18(21-11)19-10-20-25)3-4-16(27)23-6-5-14-15(9-23)22-24(7-8-26)17(14)28/h10,22,26H,3-9H2,1-2H3
• InChIKey: WRZSCLJUJKFMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4112889
• LogD (pH = 7.4): -1.4112874
• Log P: -1.4112874
• 摩尔折射率: 125.4279 cm^3
• 极化性: 37.885994 Å^3
• 极化表面积: 115.96 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: 6
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.71
• 极化表面积: 121.41 Å^2
• 可自由旋转的化学键: 5