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

• ChemBase编号: 494354
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCc1nnc(o1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27N5O3/c1-15-14-16(2)26(25-15)13-12-22-19(27)9-11-21-24-23-20(29-21)10-8-17-6-4-5-7-18(17)28-3/h4-7,14H,8-13H2,1-3H3,(H,22,27)
• InChIKey: OJQUMKGKECQOOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1211812
• LogD (pH = 7.4): 1.1241232
• Log P: 1.1241609
• 摩尔折射率: 121.9969 cm^3
• 极化性: 41.448772 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -5.69
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9