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

• ChemBase编号: 315787
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1nn(cc1c1cc(n2nccc2)ccc1)CCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CCn1nnc(c1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5/c1-2-6-16(7-3-1)10-13-23-15-19(21-22-23)17-8-4-9-18(14-17)24-12-5-11-20-24/h4-6,8-9,11-12,14-15H,1-3,7,10,13H2
• InChIKey: ZUABMXNTBRFYPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.214385
• LogD (pH = 7.4): 4.2144423
• Log P: 4.2144427
• 摩尔折射率: 107.7173 cm^3
• 极化性: 38.02628 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.11
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5