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

• ChemBase编号: 313299
• 分子式: C21H19FN6O2
• 平均质量: 406.4129632
• 单一同位素质量: 406.1553521
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H19FN6O2/c1-30-20-5-3-2-4-19(20)28-13-16(11-24-28)10-23-21(29)18-14-27(26-25-18)12-15-6-8-17(22)9-7-15/h2-9,11,13-14H,10,12H2,1H3,(H,23,29)
• InChIKey: IEAHNLJCJXBDDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.58984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.000162
• LogD (pH = 7.4): 3.000167
• Log P: 3.0001922
• 摩尔折射率: 121.188 cm^3
• 极化性: 41.176273 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.23
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6