N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)-N-methylbenzamide

• ChemBase编号: 340766
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)c2ccc(cc2)CO)C)ccc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H23N3O2/c1-15-11-16(2)24(22-15)20-6-4-5-18(12-20)13-23(3)21(26)19-9-7-17(14-25)8-10-19/h4-12,25H,13-14H2,1-3H3
• InChIKey: NWUCQGGBVWDUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)-N-methylbenzamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(hydroxymethyl)-N-methylbenzamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-(hydroxymethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.891393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6437974
• LogD (pH = 7.4): 2.645095
• Log P: 2.6451116
• 摩尔折射率: 104.4612 cm^3
• 极化性: 39.494293 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: 1.85
• LOG S: -3.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5