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

• ChemBase编号: 766565
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)Cc1nnc(o1)C
• InChI: InChI=1S/C16H18ClN5O/c1-11-18-19-15(23-11)10-21(2)8-13-9-22(3)20-16(13)12-5-4-6-14(17)7-12/h4-7,9H,8,10H2,1-3H3
• InChIKey: JSGORQLJBWOYSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8566488
• LogD (pH = 7.4): 1.8321016
• Log P: 1.881767
• 摩尔折射率: 102.379 cm^3
• 极化性: 35.22038 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5