{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 767811
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(Cc1cc(ncc1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc(c1)F)Cc1ccnc(c1)C
• InChI: InChI=1S/C18H19FN4/c1-13-8-14(6-7-20-13)11-23(2)12-16-10-21-22-18(16)15-4-3-5-17(19)9-15/h3-10H,11-12H2,1-2H3,(H,21,22)
• InChIKey: XIQAPYXTKJJCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.416919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3818181
• LogD (pH = 7.4): 2.1679795
• Log P: 3.0327752
• 摩尔折射率: 90.3159 cm^3
• 极化性: 35.25026 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.84
• LOG S: -1.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5