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

• ChemBase编号: 654031
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCc1nnc(o1)CCCc1ccccc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCCc1ccccc1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5O2/c1-15-18(16(2)24-23-15)13-14-22-19(27)11-12-21-26-25-20(28-21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8H,6,9-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: FRNSXGBCQYVMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8107449
• LogD (pH = 7.4): 1.8140953
• Log P: 1.8141382
• 摩尔折射率: 110.1973 cm^3
• 极化性: 40.75093 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -5.71
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 10