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

• ChemBase编号: 831673
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: n1c(cc([nH]1)C)CN(Cc1cc(c(c(c1)OC)OC)Cl)C
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C15H20ClN3O2/c1-10-5-12(18-17-10)9-19(2)8-11-6-13(16)15(21-4)14(7-11)20-3/h5-7H,8-9H2,1-4H3,(H,17,18)
• InChIKey: UYHWEYUPRJPWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4,5-dimethoxyphenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(3-chloro-4,5-dimethoxyphenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: (3-chloro-4,5-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): 1.3785994
• LogD (pH = 7.4): 2.4487247
• Log P: 2.513035
• 摩尔折射率: 85.2594 cm^3
• 极化性: 32.475075 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: 2.92
• LOG S: -2.94
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6