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

• ChemBase编号: 619366
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: n1c(cc([nH]1)C)CN(Cc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)ccc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C15H21N3O2/c1-11-7-13(17-16-11)10-18(2)9-12-5-6-14(19-3)8-15(12)20-4/h5-8H,9-10H2,1-4H3,(H,16,17)
• InChIKey: XMENZSQIYAKFIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.021944
• LogD (pH = 7.4): 1.8737012
• Log P: 1.9089904
• 摩尔折射率: 80.4546 cm^3
• 极化性: 30.571804 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: 2.12
• LOG S: -2.01
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6