1-(naphthalen-1-ylmethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 375289
• 分子式: C24H20N6O
• 平均质量: 408.4552
• 单一同位素质量: 408.16985929
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H20N6O/c31-24(25-15-18-6-3-10-21(14-18)30-13-5-12-26-30)23-17-29(28-27-23)16-20-9-4-8-19-7-1-2-11-22(19)20/h1-14,17H,15-16H2,(H,25,31)
• InChIKey: USZKJRURGIPXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0045805
• LogD (pH = 7.4): 4.0046177
• Log P: 4.004638
• 摩尔折射率: 130.9586 cm^3
• 极化性: 46.49141 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6