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

• ChemBase编号: 369866
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)NCc2n(nc(c2)C)C)cccc1
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccccc1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O2/c1-14-12-16(26(2)24-14)13-22-20(27)17-10-6-7-11-18(17)21-23-19(25-28-21)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3,(H,22,27)
• InChIKey: MXHXLCNVOZAPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.547558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3576536
• LogD (pH = 7.4): 3.3584907
• Log P: 3.3585014
• 摩尔折射率: 139.1469 cm^3
• 极化性: 40.593777 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.26
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5