2-(5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 541554
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(N2Cc3c(C2)cnn3CCO)nc(nc2c1CCC2)c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-10-9-25-18-13-24(12-15(18)11-21-25)20-16-7-4-8-17(16)22-19(23-20)14-5-2-1-3-6-14/h1-3,5-6,11,26H,4,7-10,12-13H2
• InChIKey: WIPHQSSGGNLLLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7716491
• LogD (pH = 7.4): 3.1091506
• Log P: 3.11575
• 摩尔折射率: 123.5733 cm^3
• 极化性: 38.156597 Å^3
• 极化表面积: 67.07 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: 1.75
• LOG S: -3.23
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4