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

• ChemBase编号: 750613
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-4-21(11-16-19-12(2)25-20-16)17(23)13-9-18-22(10-13)14-7-5-6-8-15(14)24-3/h5-10H,4,11H2,1-3H3
• InChIKey: XIGXDMQBVKXVPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5947073
• LogD (pH = 7.4): 1.5947123
• Log P: 1.5947124
• 摩尔折射率: 93.6834 cm^3
• 极化性: 34.790863 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.02
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6