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

• ChemBase编号: 361507
• 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)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-29(14-13-19-16-25-26-17-19)24(30)12-11-22-27-28-23(31-22)15-18-7-9-21(10-8-18)20-5-3-2-4-6-20/h2-10,16-17H,11-15H2,1H3,(H,25,26)
• InChIKey: RTXBFBWELHCCSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4648297
• LogD (pH = 7.4): 2.464969
• Log P: 2.4649708
• 摩尔折射率: 121.287 cm^3
• 极化性: 46.390865 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.73
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9