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

• ChemBase编号: 437860
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: n1c(noc1CN(CCc1cn(nc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C16H18ClN5O/c1-21(7-6-12-9-18-22(2)10-12)11-15-19-16(20-23-15)13-4-3-5-14(17)8-13/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: NHZDBEYYMRVTLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1593649
• LogD (pH = 7.4): 2.8003445
• Log P: 3.1543982
• 摩尔折射率: 113.0307 cm^3
• 极化性: 34.567616 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.17
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6