2-{5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 660523
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C18H23N3O4/c1-23-16-8-18-17(24-5-2-6-25-18)7-13(16)10-20-11-14-9-19-21(3-4-22)15(14)12-20/h7-9,22H,2-6,10-12H2,1H3
• InChIKey: NFDWKYBOQBGYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3171318
• LogD (pH = 7.4): 0.46133682
• Log P: 0.46352318
• 摩尔折射率: 105.1271 cm^3
• 极化性: 35.958214 Å^3
• 极化表面积: 68.98 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: 1
• Log P: 0.1
• LOG S: -0.8
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 5