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

• ChemBase编号: 378303
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1C)CCN(C(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5O2/c1-11-18-15(20-23-11)8-10-21(2)16(22)13-5-3-12(4-6-13)14-7-9-17-19-14/h3-7,9H,8,10H2,1-2H3,(H,17,19)
• InChIKey: HJQJNCLHSSZIAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9885486
• LogD (pH = 7.4): 1.9886955
• Log P: 1.9886974
• 摩尔折射率: 87.2609 cm^3
• 极化性: 32.908783 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: 0.19
• LOG S: -2.94
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5