[4-({1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 571780
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-25-21(13-20(23-25)11-16(2)3)22(27)24-10-9-19(14-24)12-17-5-7-18(15-26)8-6-17/h5-8,13,16,19,26H,4,9-12,14-15H2,1-3H3
• InChIKey: XPZKZIQWABTBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1211152
• LogD (pH = 7.4): 3.1211934
• Log P: 3.1211944
• 摩尔折射率: 120.3518 cm^3
• 极化性: 41.390575 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7