2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 861978
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H20N6O3/c1-11-17(13(3)25)12(2)24(21-11)10-16(26)23(4)9-15-20-18(22-27-15)14-6-5-7-19-8-14/h5-8H,9-10H2,1-4H3
• InChIKey: XZTLGCGMZQJOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17596927
• LogD (pH = 7.4): 0.1821877
• Log P: 0.18226758
• 摩尔折射率: 120.6155 cm^3
• 极化性: 37.11955 Å^3
• 极化表面积: 107.01 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: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 6