4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 475126
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2nc(no2)C(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)18-21-17(26-23-18)9-10-20-19(25)15-5-7-16(8-6-15)24-14(4)11-13(3)22-24/h5-8,11-12H,9-10H2,1-4H3,(H,20,25)
• InChIKey: HBWKYLMBECIGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.40631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9377756
• LogD (pH = 7.4): 2.9390736
• Log P: 2.93909
• 摩尔折射率: 101.2169 cm^3
• 极化性: 37.599396 Å^3
• 极化表面积: 85.84 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: 2.42
• LOG S: -3.84
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6