5-[(dimethylamino)methyl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 850651
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1cnn(c1)c1ccccc1C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-13-7-5-6-8-15(13)24-11-14(9-19-24)10-23(4)18(25)17-21-20-16(26-17)12-22(2)3/h5-9,11H,10,12H2,1-4H3
• InChIKey: RAKKUFNMFNKBJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22853799
• LogD (pH = 7.4): 0.9445626
• Log P: 0.96849906
• 摩尔折射率: 101.2178 cm^3
• 极化性: 37.456573 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6