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

• ChemBase编号: 351095
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(nn(c1)C)C)CN(Cc1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12-14(11-20(3)18-12)10-19(2)9-13-7-8-15(21-4)17(23-6)16(13)22-5/h7-8,11H,9-10H2,1-6H3
• InChIKey: IOBXCPSWEBHHQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.2058753
• LogD (pH = 7.4): 1.5768111
• Log P: 1.7253321
• 摩尔折射率: 102.0978 cm^3
• 极化性: 34.85481 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
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 1.38
• LOG S: -1.81
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0