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

• ChemBase编号: 817325
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(C(=O)Nc2cn(nc2)C)ccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cccc(c1)C(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-16-21-22-17(26-16)12-23(2)10-13-6-5-7-14(8-13)18(25)20-15-9-19-24(3)11-15/h5-9,11H,4,10,12H2,1-3H3,(H,20,25)
• InChIKey: RKUOCWBZOOMYEZ-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-4-yl)benzamide
• IUPAC传统名: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 3-{[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.439404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47877502
• LogD (pH = 7.4): 1.0229815
• Log P: 1.0370673
• 摩尔折射率: 112.9704 cm^3
• 极化性: 36.882423 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: 1.16
• LOG S: -2.77
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7