{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase编号: 378179
• 分子式: C19H18FN7
• 平均质量: 363.3915232
• 单一同位素质量: 363.16077183
• SMILES: n1c(n[nH]c1CCNCc1c(n[nH]c1)c1ccc(cc1)F)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H18FN7/c20-16-5-3-13(4-6-16)18-15(12-23-26-18)11-22-9-7-17-24-19(27-25-17)14-2-1-8-21-10-14/h1-6,8,10,12,22H,7,9,11H2,(H,23,26)(H,24,25,27)
• InChIKey: JARGREWBJZBABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 9.722664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3787451
• LogD (pH = 7.4): 0.95587564
• Log P: 2.2652287
• 摩尔折射率: 112.7287 cm^3
• 极化性: 39.59915 Å^3
• 极化表面积: 95.17 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: 5
• 质子供体: 3
• Log P: 1.77
• LOG S: -2.35
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 7