N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 358937
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C22H21FN6O/c23-19-10-8-17(9-11-19)21-18(14-25-27-21)13-24-22(30)20-15-29(28-26-20)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,24,30)(H,25,27)
• InChIKey: AVIKICNDKCLGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.142412
• LogD (pH = 7.4): 4.1425076
• Log P: 4.1425343
• 摩尔折射率: 124.1707 cm^3
• 极化性: 42.904022 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -6.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8