4-(naphthalen-1-yl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 769130
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2c3c(ccc2)cccc3)cnn1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1nncn1c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N5/c1-13-14(2)22-24(15(13)3)11-19-21-20-12-23(19)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,12H,11H2,1-3H3
• InChIKey: RFVDBFIPBTVXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-1-yl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(naphthalen-1-yl)-3-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 4-(1-naphthyl)-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8327947
• LogD (pH = 7.4): 2.8352563
• Log P: 2.8352878
• 摩尔折射率: 118.2982 cm^3
• 极化性: 37.53746 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.17
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3