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

• ChemBase编号: 646445
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C14H19N5O3/c1-8-14(10(3)20)9(2)19(16-8)7-13(21)18(5)6-12-15-11(4)22-17-12/h6-7H2,1-5H3
• InChIKey: KSSQRVJODGRSFB-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42782733
• LogD (pH = 7.4): -0.42731148
• Log P: -0.4273049
• 摩尔折射率: 91.9857 cm^3
• 极化性: 29.56003 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.85
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5