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

• ChemBase编号: 624504
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: n1(ncc(c1)CN(CCc1ccncc1)C)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1cccc(c1)F)CCc1ccncc1
• InChI: InChI=1S/C18H19FN4/c1-22(10-7-15-5-8-20-9-6-15)13-16-12-21-23(14-16)18-4-2-3-17(19)11-18/h2-6,8-9,11-12,14H,7,10,13H2,1H3
• InChIKey: IKGHMTIALJZQBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.053379524
• LogD (pH = 7.4): 1.8740783
• Log P: 2.9386249
• 摩尔折射率: 90.3895 cm^3
• 极化性: 34.563816 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6