1-[(4-fluorophenyl)methyl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 841887
• 分子式: C19H16FN7O
• 平均质量: 377.3750432
• 单一同位素质量: 377.14003639
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H16FN7O/c20-15-8-6-13(7-9-15)11-27-12-16(23-26-27)19(28)21-10-17-22-18(25-24-17)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,28)(H,22,24,25)
• InChIKey: MQUPCFDLMALNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.050459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9964929
• LogD (pH = 7.4): 2.9127567
• Log P: 2.9976878
• 摩尔折射率: 123.9627 cm^3
• 极化性: 37.78492 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6