3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 553239
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CN(C(=O)CCc1c([nH]nc1C)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-6-5-7-15(10-12)19-20-17(26-23-19)11-24(4)18(25)9-8-16-13(2)21-22-14(16)3/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)
• InChIKey: NAZJHXMBNJOSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9475489
• LogD (pH = 7.4): 2.9509325
• Log P: 2.950976
• 摩尔折射率: 112.0188 cm^3
• 极化性: 37.82356 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6