2-{5-[3-(piperidin-4-ylmethyl)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 658273
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(CN(C(=O)c3cc(CC4CCNCC4)ccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H26N4O2/c25-9-8-24-19-14-23(13-18(19)12-22-24)20(26)17-3-1-2-16(11-17)10-15-4-6-21-7-5-15/h1-3,11-12,15,21,25H,4-10,13-14H2
• InChIKey: TYFAJBXOMRLIPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.277286
• LogD (pH = 7.4): -1.8203256
• Log P: 0.9543314
• 摩尔折射率: 113.1922 cm^3
• 极化性: 38.50293 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.97
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5