[(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 432900
• 分子式: C15H19ClFN3O
• 平均质量: 311.7822632
• 单一同位素质量: 311.12006814
• SMILES: c1(c(n(nc1)C)C)CN(Cc1cc(c(c(c1)Cl)OC)F)C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C15H19ClFN3O/c1-10-12(7-18-20(10)3)9-19(2)8-11-5-13(16)15(21-4)14(17)6-11/h5-7H,8-9H2,1-4H3
• InChIKey: ITABWLZAOVEUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: (3-chloro-5-fluoro-4-methoxybenzyl)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0308626
• LogD (pH = 7.4): 2.5894794
• Log P: 2.8556125
• 摩尔折射率: 94.7508 cm^3
• 极化性: 31.399136 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.7
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5