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

• ChemBase编号: 585981
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12c(CN(c3nc4c(cc5c(c4)CCC5)c(c3)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C20H22N4O/c1-13-7-20(22-18-9-15-4-2-3-14(15)8-17(13)18)23-11-16-10-21-24(5-6-25)19(16)12-23/h7-10,25H,2-6,11-12H2,1H3
• InChIKey: DCGBHUYCOHSWOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1903167
• LogD (pH = 7.4): 3.3659859
• Log P: 3.4879684
• 摩尔折射率: 110.8842 cm^3
• 极化性: 38.05384 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3