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

• ChemBase编号: 656334
• 分子式: C16H20FN3
• 平均质量: 273.3485032
• 单一同位素质量: 273.16412588
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc(nn1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3/c1-4-9-20(11-14-5-7-15(17)8-6-14)12-16-10-13(2)18-19(16)3/h4-8,10H,1,9,11-12H2,2-3H3
• InChIKey: IHMIRMSNUBUIJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.553139
• LogD (pH = 7.4): 2.866447
• Log P: 2.9922988
• 摩尔折射率: 91.9648 cm^3
• 极化性: 30.387714 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6