3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide

• ChemBase编号: 842210
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1n(cc(c1)CCC(=O)NCCc1cc(Oc2ccccc2)ccc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-24-16-18(15-23-24)10-11-21(25)22-13-12-17-6-5-9-20(14-17)26-19-7-3-2-4-8-19/h2-9,14-16H,10-13H2,1H3,(H,22,25)
• InChIKey: RESIETWPOSTHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide
• 别名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.3729725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4134746
• LogD (pH = 7.4): 3.4135764
• Log P: 3.4135778
• 摩尔折射率: 113.1973 cm^3
• 极化性: 39.23442 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8