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

• ChemBase编号: 562298
• 分子式: C22H20FN5
• 平均质量: 373.4261032
• 单一同位素质量: 373.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C22H20FN5/c23-21-7-5-19(6-8-21)22-20(13-26-27-22)16-28(14-17-3-1-9-24-11-17)15-18-4-2-10-25-12-18/h1-13H,14-16H2,(H,26,27)
• InChIKey: OBSJAFPQVQICEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5520104
• LogD (pH = 7.4): 3.1272101
• Log P: 3.4082055
• 摩尔折射率: 108.1801 cm^3
• 极化性: 42.178894 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.5
• LOG S: -1.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7