N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 364761
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1nnn(c1)Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C21H22N6O/c1-14(19-11-22-26(3)15(19)2)23-21(28)20-13-27(25-24-20)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-11,13-14H,12H2,1-3H3,(H,23,28)
• InChIKey: LXHCIGFDEYTAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9625874
• LogD (pH = 7.4): 2.9627953
• Log P: 2.962816
• 摩尔折射率: 131.0688 cm^3
• 极化性: 41.56206 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.97
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5