N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 417566
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(noc1CNC(=O)c1cn(nc1)C(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H21N5O4/c1-11(2)23-10-13(8-20-23)18(24)19-9-16-21-17(22-27-16)12-5-6-14(25-3)15(7-12)26-4/h5-8,10-11H,9H2,1-4H3,(H,19,24)
• InChIKey: DNCMEVHWUDAYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.946909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7652873
• LogD (pH = 7.4): 1.7652981
• Log P: 1.7652994
• 摩尔折射率: 120.9971 cm^3
• 极化性: 37.338078 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7