methyl[(2,3,4-trimethoxyphenyl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 421946
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-15(13(2)21(4)19-12)11-20(3)10-14-8-9-16(22-5)18(24-7)17(14)23-6/h8-9H,10-11H2,1-7H3
• InChIKey: REVYNCSQJARQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2,3,4-trimethoxyphenyl)methyl][(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(2,3,4-trimethoxyphenyl)methyl][(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(2,3,4-trimethoxyphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30357748
• LogD (pH = 7.4): 1.7430344
• Log P: 1.9248935
• 摩尔折射率: 107.2475 cm^3
• 极化性: 36.616535 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.29
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4