[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 783404
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: n1(c(c(cn1)C(NCc1c(cc2c(c1)OCO2)Cl)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C21H22ClN3O3/c1-13(23-10-15-8-20-21(9-19(15)22)28-12-27-20)18-11-24-25(14(18)2)16-4-6-17(26-3)7-5-16/h4-9,11,13,23H,10,12H2,1-3H3
• InChIKey: FQKCCRXTCOPLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8109403
• LogD (pH = 7.4): 3.5129373
• Log P: 4.0276294
• 摩尔折射率: 108.8837 cm^3
• 极化性: 42.6505 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.21
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5