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

• ChemBase编号: 742984
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4O/c1-29-21-8-4-16(5-9-21)22(18-10-12-25-13-11-18)26-14-19-15-27-28-23(19)17-2-6-20(24)7-3-17/h2-13,15,22,26H,14H2,1H3,(H,27,28)
• InChIKey: UPIKTLMHOSREGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6741945
• LogD (pH = 7.4): 3.4091785
• Log P: 4.144926
• 摩尔折射率: 111.1757 cm^3
• 极化性: 43.7491 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.52
• LOG S: -1.88
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7