{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 405435
• 分子式: C25H22FN5O
• 平均质量: 427.4734832
• 单一同位素质量: 427.18083857
• SMILES: c1(c(c[nH]n1)CNCc1c(n[nH]c1)c1ccc(cc1)F)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C25H22FN5O/c1-32-23-9-6-17-10-19(3-2-18(17)11-23)25-21(15-29-31-25)13-27-12-20-14-28-30-24(20)16-4-7-22(26)8-5-16/h2-11,14-15,27H,12-13H2,1H3,(H,28,30)(H,29,31)
• InChIKey: MHEGLTXFNWSXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.181317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9070762
• LogD (pH = 7.4): 3.4335473
• Log P: 4.9050946
• 摩尔折射率: 123.9516 cm^3
• 极化性: 50.385757 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.74
• LOG S: -4.8
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 6