[(5-chloro-2,3-dimethoxyphenyl)methyl](ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 344537
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1cc(Cl)cc(c1OC)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C16H22ClN3O2/c1-5-20(10-12-8-18-19(2)9-12)11-13-6-14(17)7-15(21-3)16(13)22-4/h6-9H,5,10-11H2,1-4H3
• InChIKey: RDYCDVDVGUZSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl](ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl](ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1449368
• LogD (pH = 7.4): 2.5488405
• Log P: 2.7124858
• 摩尔折射率: 100.5965 cm^3
• 极化性: 34.283833 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.1
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7