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

• ChemBase编号: 462464
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(NC(=O)c2cc(CN(Cc3nnc(o3)CC)C)ccc2)n(ncc1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cccc(c1)C(=O)Nc1ccnn1C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-16-21-22-17(26-16)12-23(2)11-13-6-5-7-14(10-13)18(25)20-15-8-9-19-24(15)3/h5-10H,4,11-12H2,1-3H3,(H,20,25)
• InChIKey: MEJKANYGXMDOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5691721
• LogD (pH = 7.4): 1.112323
• Log P: 1.1263583
• 摩尔折射率: 112.2237 cm^3
• 极化性: 36.88305 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: -0.13
• LOG S: -2.99
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7