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

• ChemBase编号: 707299
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnnn1c1ccccc1)Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-25(14-16-12-21-23-19(16)15-8-4-2-5-9-15)20(27)18-13-22-24-26(18)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,21,23)
• InChIKey: YCACWAWNHKUREK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.491967
• LogD (pH = 7.4): 2.4920292
• Log P: 2.4920657
• 摩尔折射率: 104.8397 cm^3
• 极化性: 40.401924 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5