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

• ChemBase编号: 325263
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CN(CCc1cn(nc1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H21N5O3/c1-22(9-8-13-10-19-23(2)11-13)12-16-20-17(21-26-16)14-4-6-15(7-5-14)18(24)25-3/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: MQTIQZBJKOOEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65093166
• LogD (pH = 7.4): 2.29179
• Log P: 2.6456795
• 摩尔折射率: 120.2512 cm^3
• 极化性: 37.130867 Å^3
• 极化表面积: 86.28 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: 8
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.85
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7