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

• ChemBase编号: 318372
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: n1(c(Cc2c([nH]nc2C)C)nnc1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1Cc1nncn1c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H17N5/c1-12-16(13(2)21-20-12)10-18-22-19-11-23(18)17-9-5-7-14-6-3-4-8-15(14)17/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: PQANDKAYIKRGJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3544686
• LogD (pH = 7.4): 2.3579113
• Log P: 2.3579555
• 摩尔折射率: 103.264 cm^3
• 极化性: 35.77236 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.61
• LOG S: -4.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3