1-(pyridin-3-yl)-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol

• ChemBase编号: 328900
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(cc(n1)CC1=C(CCCC1(C)C)C)CC(c1cnccc1)O
• Canonical SMILES: CC1=C(Cc2nnn(c2)CC(c2cccnc2)O)C(CCC1)(C)C
• InChI: InChI=1S/C19H26N4O/c1-14-6-4-8-19(2,3)17(14)10-16-12-23(22-21-16)13-18(24)15-7-5-9-20-11-15/h5,7,9,11-12,18,24H,4,6,8,10,13H2,1-3H3
• InChIKey: BXACWCUECFMXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-yl)-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 1-(pyridin-3-yl)-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazol-1-yl}ethanol
• 别名: 1-pyridin-3-yl-2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 13.690226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6988654
• LogD (pH = 7.4): 2.7542515
• Log P: 2.7550178
• 摩尔折射率: 106.2611 cm^3
• 极化性: 36.61346 Å^3
• 极化表面积: 63.83 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: 3.7
• LOG S: -3.44
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5