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

• ChemBase编号: 364951
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCCc1cn(nc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C24H25N5O2/c1-29-17-19(16-26-29)13-14-25-22(30)11-12-23-27-28-24(31-23)15-18-7-9-21(10-8-18)20-5-3-2-4-6-20/h2-10,16-17H,11-15H2,1H3,(H,25,30)
• InChIKey: LCFOHENYYRSYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.854286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3648686
• LogD (pH = 7.4): 2.3649695
• Log P: 2.3649707
• 摩尔折射率: 131.6063 cm^3
• 极化性: 46.30922 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -6.5
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9