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

• ChemBase编号: 678546
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C17H24ClN3O/c1-12-6-7-16(13(2)10-12)22-9-8-20(4)11-15-14(3)19-21(5)17(15)18/h6-7,10H,8-9,11H2,1-5H3
• InChIKey: LYURAHRKOKJCOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9732585
• LogD (pH = 7.4): 3.3237927
• Log P: 3.4638205
• 摩尔折射率: 103.5361 cm^3
• 极化性: 35.25045 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6