N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 844984
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(N(CCn1nc(cc1C)C)C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-14-13-15(2)24(22-14)12-11-23(3)18(25)10-9-17-20-21-19(26-17)16-7-5-4-6-8-16/h4-8,13H,9-12H2,1-3H3
• InChIKey: RTURWCOFHZKBGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1253263
• LogD (pH = 7.4): 1.1282675
• Log P: 1.1283052
• 摩尔折射率: 121.7684 cm^3
• 极化性: 37.90381 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -4.59
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7