{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 391277
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(Cc1cc(ncc1)C)C
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1ccnc(c1)C
• InChI: InChI=1S/C18H19FN4/c1-14-10-15(6-8-20-14)12-22(2)13-16-11-17(19)4-5-18(16)23-9-3-7-21-23/h3-11H,12-13H2,1-2H3
• InChIKey: MTNHPOZYLAJSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3166799
• LogD (pH = 7.4): 2.091334
• Log P: 2.781334
• 摩尔折射率: 90.226 cm^3
• 极化性: 34.560566 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -1.51
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5