N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 819021
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H23N3O2/c1-14-17(12-20-22(14)5)13-21(4)18(23)16-8-6-7-15(11-16)9-10-19(2,3)24/h6-8,11-12,24H,13H2,1-5H3
• InChIKey: VVDNUJPDDRMMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0265398
• LogD (pH = 7.4): 2.0267754
• Log P: 2.0267787
• 摩尔折射率: 105.1003 cm^3
• 极化性: 35.48403 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: 1.42
• LOG S: -2.79
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5