[(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 634052
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(n[nH]c1)C)CN(Cc1c(c(c(cc1)OC)C)OC)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-15(20-4)7-6-13(16(11)21-5)9-19(3)10-14-8-17-18-12(14)2/h6-8H,9-10H2,1-5H3,(H,17,18)
• InChIKey: ZTALTSRSCJQZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• 别名: (2,4-dimethoxy-3-methylbenzyl)methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.941817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51782846
• LogD (pH = 7.4): 2.0383208
• Log P: 2.2727487
• 摩尔折射率: 85.4598 cm^3
• 极化性: 32.33607 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.51
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6