4-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 561470
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-24-18-9-12-22(13-15-5-7-16(25)8-6-15)14-17(18)19(21-24)20(26)23-10-3-4-11-23/h5-8,25H,2-4,9-14H2,1H3
• InChIKey: ZMHRRBASLMUVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 4-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol
• 别名: 4-{[1-ethyl-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.490453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.546679
• LogD (pH = 7.4): 1.8229362
• Log P: 1.9410467
• 摩尔折射率: 114.1845 cm^3
• 极化性: 38.497112 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.77
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3