[2-(2,5-dimethylphenoxy)ethyl](methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 613700
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(c(n(nc1)CCC)C)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C19H29N3O/c1-6-9-22-17(4)18(13-20-22)14-21(5)10-11-23-19-12-15(2)7-8-16(19)3/h7-8,12-13H,6,9-11,14H2,1-5H3
• InChIKey: IWMDYZBWHQCSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,5-dimethylphenoxy)ethyl](methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [2-(2,5-dimethylphenoxy)ethyl](methyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: 2-(2,5-dimethylphenoxy)-N-methyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6188091
• LogD (pH = 7.4): 3.3837004
• Log P: 4.0922866
• 摩尔折射率: 108.561 cm^3
• 极化性: 37.046986 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.25
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8