[4-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 346411
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H29N3O/c1-4-23-16(3)20(15(2)21-23)13-22-10-9-19(12-22)11-17-5-7-18(14-24)8-6-17/h5-8,19,24H,4,9-14H2,1-3H3
• InChIKey: MHKVAJKHUWRZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7360975
• LogD (pH = 7.4): 0.6466347
• Log P: 2.6120353
• 摩尔折射率: 111.5184 cm^3
• 极化性: 38.08863 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.66
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6