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

• ChemBase编号: 786718
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(nnc(o1)CCC(=O)NCc1c(nn(c1)C)C)c1sc(cc1)C
• Canonical SMILES: O=C(NCc1cn(nc1C)C)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-4-5-13(24-10)16-19-18-15(23-16)7-6-14(22)17-8-12-9-21(3)20-11(12)2/h4-5,9H,6-8H2,1-3H3,(H,17,22)
• InChIKey: NKFJOMUWZQPMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(1,3-dimethyl-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: 14.802356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0501207
• LogD (pH = 7.4): 1.05082
• Log P: 1.0508289
• 摩尔折射率: 114.1918 cm^3
• 极化性: 34.705524 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -4.96
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6