[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 566593
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(Cc1n[nH]cc1)C
• Canonical SMILES: COc1cc(CN(Cc2n[nH]cc2)C)c(cc1OC)F
• InChI: InChI=1S/C14H18FN3O2/c1-18(9-11-4-5-16-17-11)8-10-6-13(19-2)14(20-3)7-12(10)15/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: UKRPRPVBBGSIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl(1H-pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3676134
• LogD (pH = 7.4): 1.8410497
• Log P: 1.852131
• 摩尔折射率: 75.5213 cm^3
• 极化性: 28.496523 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.82
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6