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

• ChemBase编号: 621145
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CCC(=O)N(CCc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-22(11-10-14-12-19-23(2)13-14)17(24)9-8-16-20-18(21-25-16)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: RVZLKDHPQDQZSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1742418
• LogD (pH = 7.4): 2.1743424
• Log P: 2.1743438
• 摩尔折射率: 117.3058 cm^3
• 极化性: 36.13933 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7