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

• ChemBase编号: 331145
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(c1c(C)nn(c1C)C)C)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N6O2/c1-14(23-15(2)28-29(4)16(23)3)25-20(30)10-12-22-27-26-21(31-22)11-9-17-13-24-19-8-6-5-7-18(17)19/h5-8,13-14,24H,9-12H2,1-4H3,(H,25,30)
• InChIKey: DFAUNQCWQKHTDN-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-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(trimethylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.877222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7179239
• LogD (pH = 7.4): 1.7198962
• Log P: 1.7199214
• 摩尔折射率: 131.5626 cm^3
• 极化性: 45.855225 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -6.43
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 8