3-(3-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 325202
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C16H16FN5O2/c1-10-19-14(21-24-10)6-7-22(2)16(23)13-9-18-20-15(13)11-4-3-5-12(17)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,18,20)
• InChIKey: ABQDOXRHRFKPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.575447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1356416
• LogD (pH = 7.4): 2.1353803
• Log P: 2.135668
• 摩尔折射率: 87.4773 cm^3
• 极化性: 32.624393 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.99
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5