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

• ChemBase编号: 672046
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H23N3O2/c1-23-18-8-14-4-2-3-13(14)7-15(18)10-20-11-16-9-19-21(5-6-22)17(16)12-20/h7-9,22H,2-6,10-12H2,1H3
• InChIKey: BHHWOESFRAMVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[(6-methoxy-2,3-dihydro-1H-inden-5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4656395
• LogD (pH = 7.4): 1.888878
• Log P: 1.8981165
• 摩尔折射率: 102.1855 cm^3
• 极化性: 34.420536 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.53
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5