[(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 449387
• 分子式: C19H27ClFN3O2
• 平均质量: 383.8879832
• 单一同位素质量: 383.17758302
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc(c(c(c1)Cl)OC)F)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C19H27ClFN3O2/c1-6-24-14(3)16(13(2)22-24)12-23(7-8-25-4)11-15-9-17(20)19(26-5)18(21)10-15/h9-10H,6-8,11-12H2,1-5H3
• InChIKey: SJDASJLKKQPALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(3-chloro-5-fluoro-4-methoxyphenyl)methyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: (3-chloro-5-fluoro-4-methoxybenzyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5905946
• LogD (pH = 7.4): 3.082782
• Log P: 3.2968152
• 摩尔折射率: 115.1344 cm^3
• 极化性: 39.377644 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.91
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9