3-[({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 679595
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: n1(nc(cc1C)C)c1c(cc(cc1)F)CNCc1c(nccc1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)CNCc1cccnc1N(C)C)n1nc(cc1C)C
• InChI: InChI=1S/C20H24FN5/c1-14-10-15(2)26(24-14)19-8-7-18(21)11-17(19)13-22-12-16-6-5-9-23-20(16)25(3)4/h5-11,22H,12-13H2,1-4H3
• InChIKey: LOHAZZFNVYEPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 3-[({[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}amino)methyl]-N,N-dimethylpyridin-2-amine
• 别名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]amino}methyl)-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6419784
• LogD (pH = 7.4): 2.4187438
• Log P: 3.3003488
• 摩尔折射率: 104.8231 cm^3
• 极化性: 39.299587 Å^3
• 极化表面积: 45.98 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: 2.82
• LOG S: -4.38
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5