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

• ChemBase编号: 763159
• 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(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4/c1-13(17-5-3-4-10-20-17)23(2)12-15-11-21-22-18(15)14-6-8-16(19)9-7-14/h3-11,13H,12H2,1-2H3,(H,21,22)
• InChIKey: FIVODZFYOAIJKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6016406
• LogD (pH = 7.4): 3.2208521
• Log P: 3.551641
• 摩尔折射率: 89.6961 cm^3
• 极化性: 35.32587 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: 2.64
• LOG S: -1.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5