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

• ChemBase编号: 399481
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CC)CN(Cc1ccc(C(=O)Nc2cn(nc2)C)cc1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1ccc(cc1)C(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-17-21-16(22-26-17)12-23(2)10-13-5-7-14(8-6-13)18(25)20-15-9-19-24(3)11-15/h5-9,11H,4,10,12H2,1-3H3,(H,20,25)
• InChIKey: ILDDZFCBKQGRDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8949925
• LogD (pH = 7.4): 2.1762092
• Log P: 2.181283
• 摩尔折射率: 112.8446 cm^3
• 极化性: 36.882465 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