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

• ChemBase编号: 474669
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nn(c(c1)C)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-22-14(2)10-18(20-22)19(24)21-9-8-17(12-21)11-15-4-6-16(13-23)7-5-15/h4-7,10,17,23H,3,8-9,11-13H2,1-2H3
• InChIKey: STRWEAOWTSUZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(1-ethyl-5-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(1-ethyl-5-methyl-1H-pyrazol-3-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): 2.2231073
• LogD (pH = 7.4): 2.223111
• Log P: 2.2231112
• 摩尔折射率: 106.884 cm^3
• 极化性: 35.87156 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5