2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 367475
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C21H29N3O2/c1-4-20-15(2)22-24(16(20)3)13-21(26)23-10-9-19(12-23)11-17-5-7-18(14-25)8-6-17/h5-8,19,25H,4,9-14H2,1-3H3
• InChIKey: LMGIAKYAOMKDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [4-({1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]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): 2.388066
• LogD (pH = 7.4): 2.3901863
• Log P: 2.3902135
• 摩尔折射率: 115.5695 cm^3
• 极化性: 39.681995 Å^3
• 极化表面积: 58.36 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: 3.02
• LOG S: -4.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6