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

• ChemBase编号: 677521
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CCc1oc(nn1)c1sc(cc1)C(=O)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C19H23N5O3S/c1-5-24-12(3)14(11(2)23-24)10-20-17(26)8-9-18-21-22-19(27-18)16-7-6-15(28-16)13(4)25/h6-7H,5,8-10H2,1-4H3,(H,20,26)
• InChIKey: BXAHJKPWIHAYEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64947903
• LogD (pH = 7.4): 0.65139973
• Log P: 0.65142435
• 摩尔折射率: 129.2207 cm^3
• 极化性: 40.31983 Å^3
• 极化表面积: 102.91 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: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -5.22
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 7