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

• ChemBase编号: 548614
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)n1cccn1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N6O2/c32-23(27-16-18-5-3-6-20(15-18)31-14-4-13-28-31)10-12-25-30-29-24(33-25)11-9-19-17-26-22-8-2-1-7-21(19)22/h1-8,13-15,17,26H,9-12,16H2,(H,27,32)
• InChIKey: IDERHKNESYADAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.630316
• LogD (pH = 7.4): 2.6303725
• Log P: 2.6303732
• 摩尔折射率: 126.8609 cm^3
• 极化性: 49.00212 Å^3
• 极化表面积: 101.63 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: 2
• Log P: 1.38
• LOG S: -6.82
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 9