1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 830517
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Cc2ccc(cc2)CO)CC1)C)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-20(16(2)23(3)22-15)8-9-21(26)24-11-10-19(13-24)12-17-4-6-18(14-25)7-5-17/h4-7,19,25H,8-14H2,1-3H3
• InChIKey: MMMQSIWZMQVGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: [4-({1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]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): 2.0340366
• LogD (pH = 7.4): 2.0365252
• Log P: 2.036557
• 摩尔折射率: 115.7513 cm^3
• 极化性: 39.678734 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: 2.11
• LOG S: -3.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6