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

• ChemBase编号: 555479
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCc1nnc(o1)CCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCc1ccccc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-16-15-17(2)26(25-16)14-13-22-19(27)11-12-21-24-23-20(28-21)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,22,27)
• InChIKey: OBZLOQZPUHBGGL-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-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.986957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7234212
• LogD (pH = 7.4): 1.7263632
• Log P: 1.7264007
• 摩尔折射率: 120.1347 cm^3
• 极化性: 40.752205 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -6.11
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 10