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

• ChemBase编号: 481722
• 分子式: C14H22ClN5O
• 平均质量: 311.81038
• 单一同位素质量: 311.15128803
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H22ClN5O/c1-9(2)6-13-16-12(18-21-13)8-19(4)7-11-10(3)17-20(5)14(11)15/h9H,6-8H2,1-5H3
• InChIKey: VBIVWYKVDDHHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.225928
• LogD (pH = 7.4): 2.2562275
• Log P: 2.2566276
• 摩尔折射率: 95.8581 cm^3
• 极化性: 31.648724 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6