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

• ChemBase编号: 675435
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(NC(=O)c2ccc(CN(Cc3nc(on3)C)CC)cc2)n(ncc1)C
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)Nc1ccnn1C
• InChI: InChI=1S/C18H22N6O2/c1-4-24(12-16-20-13(2)26-22-16)11-14-5-7-15(8-6-14)18(25)21-17-9-10-19-23(17)3/h5-10H,4,11-12H2,1-3H3,(H,21,25)
• InChIKey: DWBHVLYKDAVFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4270053
• LogD (pH = 7.4): 1.8479178
• Log P: 1.8570733
• 摩尔折射率: 112.2196 cm^3
• 极化性: 36.88334 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7