ethyl 4-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 633786
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(c(c[nH]n1)CN(Cc1nc(no1)c1cc(ccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H21N5O3/c1-4-25-18(24)16-14(9-19-21-16)10-23(3)11-15-20-17(22-26-15)13-7-5-6-12(2)8-13/h5-9H,4,10-11H2,1-3H3,(H,19,21)
• InChIKey: HVSARJCUKNABFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(methyl{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.9654045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9036262
• LogD (pH = 7.4): 3.1666646
• Log P: 3.172497
• 摩尔折射率: 109.698 cm^3
• 极化性: 37.21983 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.09
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 8