3-cyclopropyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 375583
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1C1CC(=O)Nc2c1c(nn2C)C1CC1
• InChI: InChI=1S/C20H23N3O4/c1-23-20-18(19(22-23)11-4-5-11)13(9-17(24)21-20)12-8-15-16(10-14(12)25-2)27-7-3-6-26-15/h8,10-11,13H,3-7,9H2,1-2H3,(H,21,24)
• InChIKey: YHWKMVIKNSEDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclopropyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclopropyl-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.264426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7809169
• LogD (pH = 7.4): 1.7811764
• Log P: 1.7811804
• 摩尔折射率: 111.2629 cm^3
• 极化性: 37.90396 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3