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

• ChemBase编号: 701927
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-7-14-13(10-18-20-14)17(23)22(2)11-15-19-16(21-24-15)12-8-5-4-6-9-12/h4-6,8-10H,3,7,11H2,1-2H3,(H,18,20)
• InChIKey: JAIGNDGVFVXEJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.446199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8669763
• LogD (pH = 7.4): 2.8670855
• Log P: 2.8671262
• 摩尔折射率: 102.4034 cm^3
• 极化性: 34.09487 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6