2-{5-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 546716
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N5O2/c1-12-2-4-13(5-3-12)15-8-16(21-20-15)18(25)22-10-14-9-19-23(6-7-24)17(14)11-22/h2-5,8-9,24H,6-7,10-11H2,1H3,(H,20,21)
• InChIKey: BKTZJOLMRPEAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 9.399304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1752554
• LogD (pH = 7.4): 1.1711572
• Log P: 1.17538
• 摩尔折射率: 106.5405 cm^3
• 极化性: 36.258392 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.59
• LOG S: -2.47
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4