1-[2-(1H-imidazol-4-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 712843
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: n1nn(cc1c1cc(Cn2nccc2)ccc1)CCc1nc[nH]c1
• Canonical SMILES: c1cc(Cn2cccn2)cc(c1)c1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C17H17N7/c1-3-14(11-23-7-2-6-20-23)9-15(4-1)17-12-24(22-21-17)8-5-16-10-18-13-19-16/h1-4,6-7,9-10,12-13H,5,8,11H2,(H,18,19)
• InChIKey: WEHNMOSODYXUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.373589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2864671
• LogD (pH = 7.4): 2.0603526
• Log P: 2.1301267
• 摩尔折射率: 113.3432 cm^3
• 极化性: 35.308144 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.17
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6