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

• ChemBase编号: 586873
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)CCc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-16(20-15-24-28(17(20)2)19-11-7-4-8-12-19)25-21(29)13-14-22-26-23(27-30-22)18-9-5-3-6-10-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,29)
• InChIKey: RSIMTRLOIRDOPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8829587
• LogD (pH = 7.4): 3.8830516
• Log P: 3.8830528
• 摩尔折射率: 126.6809 cm^3
• 极化性: 44.561913 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.85
• LOG S: -6.12
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7