2-[5-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 837017
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-21-16(14-5-3-2-4-6-14)7-8-17(21)19(25)22-12-15-11-20-23(9-10-24)18(15)13-22/h2-8,11,24H,9-10,12-13H2,1H3
• InChIKey: LEWMKZWEHOSUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(1-methyl-5-phenylpyrrole-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1954346
• LogD (pH = 7.4): 1.195485
• Log P: 1.1954856
• 摩尔折射率: 107.7169 cm^3
• 极化性: 37.14085 Å^3
• 极化表面积: 63.29 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: 3
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.69
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4