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

• ChemBase编号: 330860
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C22H22N6O/c29-22(21-17-28(26-25-21)15-12-18-8-3-1-4-9-18)24-20(16-27-14-7-13-23-27)19-10-5-2-6-11-19/h1-11,13-14,17,20H,12,15-16H2,(H,24,29)
• InChIKey: CACBXGDKBNQOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.797176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.507221
• LogD (pH = 7.4): 3.5073352
• Log P: 3.507352
• 摩尔折射率: 133.5643 cm^3
• 极化性: 41.898376 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: 2.84
• LOG S: -5.92
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8