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

• ChemBase编号: 616684
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccccc1Cl)Cc1nonc1C
• InChI: InChI=1S/C16H16ClN5O2/c1-10-8-18-22(9-12-5-3-4-6-13(12)17)16(10)19-15(23)7-14-11(2)20-24-21-14/h3-6,8H,7,9H2,1-2H3,(H,19,23)
• InChIKey: NGFULGLPYJSRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.06
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.510392
• LogD (pH = 7.4): 2.510451
• Log P: 2.510452
• 摩尔折射率: 102.8483 cm^3
• 极化性: 33.561333 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.934115
• 质子受体: 4