1-phenyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 668350
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-21(19-15-27(26-25-19)17-9-5-2-6-10-17)23-14-12-20-22-13-11-18(24-20)16-7-3-1-4-8-16/h1-11,13,15H,12,14H2,(H,23,28)
• InChIKey: BSISHZSCCQBTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.632666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3650613
• LogD (pH = 7.4): 3.3650868
• Log P: 3.3651106
• 摩尔折射率: 106.631 cm^3
• 极化性: 41.82185 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6