N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 844344
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: n1(ncc(c1)CNC(=O)CCc1nnc(o1)CCc1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(NCc1cnn(c1)c1ccccc1C)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-18-7-5-6-10-21(18)29-17-20(16-26-29)15-25-22(30)12-14-24-28-27-23(31-24)13-11-19-8-3-2-4-9-19/h2-10,16-17H,11-15H2,1H3,(H,25,30)
• InChIKey: BUMIZAJKBPTCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0450013
• LogD (pH = 7.4): 3.0450323
• Log P: 3.0450327
• 摩尔折射率: 120.8156 cm^3
• 极化性: 45.561707 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.942065

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -6.69
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9