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

• ChemBase编号: 861551
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(nnc(o1)CCC(=O)NCc1cn(nc1)c1c(C)cccc1)c1sc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H21N5O2S/c1-14-5-3-4-6-17(14)26-13-16(12-23-26)11-22-19(27)9-10-20-24-25-21(28-20)18-8-7-15(2)29-18/h3-8,12-13H,9-11H2,1-2H3,(H,22,27)
• InChIKey: XAOGDRRYIHSKFY-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-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.010404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0908072
• LogD (pH = 7.4): 3.0908382
• Log P: 3.0908387
• 摩尔折射率: 124.0998 cm^3
• 极化性: 43.164005 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.64
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7