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

• ChemBase编号: 729473
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C22H21FN6O/c23-19-9-5-4-8-18(19)14-29-15-21(26-27-29)22(30)25-20(17-6-2-1-3-7-17)10-12-28-13-11-24-16-28/h1-9,11,13,15-16,20H,10,12,14H2,(H,25,30)
• InChIKey: PGMUZYGSNFGFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.809166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.565881
• LogD (pH = 7.4): 3.0300403
• Log P: 3.0986986
• 摩尔折射率: 122.8392 cm^3
• 极化性: 41.65776 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.79
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8