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

• ChemBase编号: 408367
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: n1c(noc1CN(Cc1n[nH]c(c1)CCC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H20ClN5O/c1-3-5-14-9-15(21-20-14)10-23(2)11-16-19-17(22-24-16)12-6-4-7-13(18)8-12/h4,6-9H,3,5,10-11H2,1-2H3,(H,20,21)
• InChIKey: MOZQFTORLHAVLL-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)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7799075
• LogD (pH = 7.4): 4.068342
• Log P: 4.0735955
• 摩尔折射率: 106.8122 cm^3
• 极化性: 36.48114 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.1
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5