[1-(2,4-dimethoxyphenyl)ethyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 467484
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(c1c(cc(cc1)OC)OC)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(c1ccc(cc1OC)OC)C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-7-10-22-13-16(14(2)20-22)12-21(4)15(3)18-9-8-17(23-5)11-19(18)24-6/h7-9,11,13,15H,1,10,12H2,2-6H3
• InChIKey: SDWFXJBYLWRVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,4-dimethoxyphenyl)ethyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [1-(2,4-dimethoxyphenyl)ethyl](methyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2,4-dimethoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1045578
• LogD (pH = 7.4): 2.7132788
• Log P: 3.0308282
• 摩尔折射率: 109.2161 cm^3
• 极化性: 37.69898 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8