5-ethyl-2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 387364
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(nnn(c1)Cc1c(n[nH]c1)c1ccccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H18N6/c1-2-14-8-9-17(20-10-14)18-13-25(24-22-18)12-16-11-21-23-19(16)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,21,23)
• InChIKey: QCPQIHGDDKESMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 5-ethyl-2-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• Acid pKa: 15.329365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2410727
• LogD (pH = 7.4): 4.2412047
• Log P: 4.2412066
• 摩尔折射率: 108.2601 cm^3
• 极化性: 39.10035 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5