[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 745175
• 分子式: C14H21ClN4O
• 平均质量: 296.79574
• 单一同位素质量: 296.14038899
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1c(C)noc1C)C)Cl)C
• InChI: InChI=1S/C14H21ClN4O/c1-6-13-12(14(15)19(5)16-13)8-18(4)7-11-9(2)17-20-10(11)3/h6-8H2,1-5H3
• InChIKey: WONNQWKYUOORET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0306071
• LogD (pH = 7.4): 1.8785074
• Log P: 1.913414
• 摩尔折射率: 93.3242 cm^3
• 极化性: 30.581161 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.46
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5