N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 319280
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nnc(o1)CCC(=O)N(CCn1nc(cc1C)C)C)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N5O2S/c1-12-11-13(2)23(21-12)10-9-22(4)17(24)8-7-16-19-20-18(25-16)15-6-5-14(3)26-15/h5-6,11H,7-10H2,1-4H3
• InChIKey: LYVLTRRSSUWZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5483351
• LogD (pH = 7.4): 1.5512764
• Log P: 1.5513141
• 摩尔折射率: 123.7146 cm^3
• 极化性: 38.376152 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.8
• LOG S: -5.11
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7