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

• ChemBase编号: 736959
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1nnc(o1)CC)CC)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CCc1c(C)nn(c1C)C)CC
• InChI: InChI=1S/C16H25N5O2/c1-6-14-17-18-15(23-14)10-21(7-2)16(22)9-8-13-11(3)19-20(5)12(13)4/h6-10H2,1-5H3
• InChIKey: SQPGSRDIKWWYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4117314
• LogD (pH = 7.4): 0.41421986
• Log P: 0.41425166
• 摩尔折射率: 100.9082 cm^3
• 极化性: 33.026337 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.47
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7