N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 376188
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)nonc1C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nonc1C)C
• InChI: InChI=1S/C16H17N5O3/c1-11-15(19-24-18-11)16(22)20(2)9-12-8-17-21(10-12)13-5-4-6-14(7-13)23-3/h4-8,10H,9H2,1-3H3
• InChIKey: OJFPWWWEIQHQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0298932
• LogD (pH = 7.4): 1.029924
• Log P: 1.0299244
• 摩尔折射率: 88.9574 cm^3
• 极化性: 32.963818 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.74
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5