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

• ChemBase编号: 527716
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: n1c(noc1CN(Cc1cn(nc1)C)C(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20ClN5O/c1-12(2)23(10-13-8-19-22(3)9-13)11-16-20-17(21-24-16)14-4-6-15(18)7-5-14/h4-9,12H,10-11H2,1-3H3
• InChIKey: ZJJGKYKZSLVLNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3191698
• LogD (pH = 7.4): 3.5426693
• Log P: 3.6403773
• 摩尔折射率: 117.4431 cm^3
• 极化性: 36.481186 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: 2.86
• LOG S: -2.95
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5