[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-fluorophenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 746989
• 分子式: C16H19ClFN3
• 平均质量: 307.7935632
• 单一同位素质量: 307.12515352
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1c(C)nn(c1Cl)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H19ClFN3/c1-4-9-21(10-13-5-7-14(18)8-6-13)11-15-12(2)19-20(3)16(15)17/h4-8H,1,9-11H2,2-3H3
• InChIKey: GXFKYZWEWCPKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(4-fluorophenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(4-fluorophenyl)methyl]prop-2-en-1-ylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorobenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 摩尔折射率: 96.8932 cm^3
• 极化性: 32.30054 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5028667
• LogD (pH = 7.4): 3.355937
• Log P: 3.3913531

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.79