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

• ChemBase编号: 558555
• 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)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2)8-14-7-13(3-4-17(14)23-18)10-20-11-15-9-19-21(5-6-22)16(15)12-20/h3-4,7,9,22H,5-6,8,10-12H2,1-2H3
• InChIKey: BOFCDSRBYDMOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-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): 1.1064137
• LogD (pH = 7.4): 1.6149629
• Log P: 1.6274711
• 摩尔折射率: 101.6709 cm^3
• 极化性: 34.497417 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.46
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4