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

• ChemBase编号: 520763
• 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)c1ccc(cc1)F)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C18H19FN4/c1-2-23(12-14-7-9-20-10-8-14)13-16-11-21-22-18(16)15-3-5-17(19)6-4-15/h3-11H,2,12-13H2,1H3,(H,21,22)
• InChIKey: UZQAWWUGPBYUAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4516995
• LogD (pH = 7.4): 2.215844
• Log P: 3.2582128
• 摩尔折射率: 90.473 cm^3
• 极化性: 35.3251 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.86
• LOG S: -1.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6