1-butyl-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 583300
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(NC(=O)CC1c1c(cc3c(c1)OCCO3)OC)n(nc2)CCCC
• Canonical SMILES: CCCCn1ncc2c1NC(=O)CC2c1cc2OCCOc2cc1OC
• InChI: InChI=1S/C19H23N3O4/c1-3-4-5-22-19-14(11-20-22)12(9-18(23)21-19)13-8-16-17(10-15(13)24-2)26-7-6-25-16/h8,10-12H,3-7,9H2,1-2H3,(H,21,23)
• InChIKey: YXNKTTXKPWKMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-butyl-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-butyl-4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.261866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1339018
• LogD (pH = 7.4): 2.1339521
• Log P: 2.1339533
• 摩尔折射率: 108.2804 cm^3
• 极化性: 36.866276 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5