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

• ChemBase编号: 313613
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C17H19N5O3/c1-12-6-4-5-7-14(12)22-10-13(8-18-22)9-21(2)17(23)16-20-19-15(25-16)11-24-3/h4-8,10H,9,11H2,1-3H3
• InChIKey: GVLHSHVQHIWHGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9028479
• LogD (pH = 7.4): 0.90287864
• Log P: 0.90287906
• 摩尔折射率: 94.2422 cm^3
• 极化性: 34.80646 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: 1.15
• LOG S: -2.67
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6