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

• ChemBase编号: 701272
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(c(n[nH]c1)C)CN(Cc1c(c(cc(c1)Cl)OC)OC)C
• Canonical SMILES: COc1c(CN(Cc2c[nH]nc2C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-10-12(7-17-18-10)9-19(2)8-11-5-13(16)6-14(20-3)15(11)21-4/h5-7H,8-9H2,1-4H3,(H,17,18)
• InChIKey: FQILOZBIAHDQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)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): 0.9610837
• LogD (pH = 7.4): 2.2469203
• Log P: 2.363372
• 摩尔折射率: 85.2234 cm^3
• 极化性: 32.447033 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: 3.06
• LOG S: -3.06
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6