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

• ChemBase编号: 330760
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n1(c(nnc1)CCc1c([nH]nc1C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1CCc1nncn1c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H19N5/c1-13-16(14(2)22-21-13)10-11-19-23-20-12-24(19)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,12H,10-11H2,1-2H3,(H,21,22)
• InChIKey: XSDSETIQZGBYDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.28103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.798344
• LogD (pH = 7.4): 2.8024712
• Log P: 2.802524
• 摩尔折射率: 107.865 cm^3
• 极化性: 37.540077 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4