[2-(2,4-dimethylphenoxy)ethyl](methyl){[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 652432
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n(nc1)CC=C)C)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: C=CCn1ncc(c1C)CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H27N3O/c1-6-9-22-17(4)18(13-20-22)14-21(5)10-11-23-19-8-7-15(2)12-16(19)3/h6-8,12-13H,1,9-11,14H2,2-5H3
• InChIKey: GTANJMZQDYITHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,4-dimethylphenoxy)ethyl](methyl){[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [2-(2,4-dimethylphenoxy)ethyl](methyl){[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-5-methyl-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): 1.4622984
• LogD (pH = 7.4): 3.2280989
• Log P: 3.9442062
• 摩尔折射率: 108.4511 cm^3
• 极化性: 36.891155 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: 4.12
• LOG S: -4.0
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8