1-[2-(1H-pyrazol-1-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 407081
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1nc(cn1CCn1nccc1)CC1=C(CCCC1(C)C)C
• Canonical SMILES: CC1=C(Cc2nnn(c2)CCn2cccn2)C(CCC1)(C)C
• InChI: InChI=1S/C17H25N5/c1-14-6-4-7-17(2,3)16(14)12-15-13-22(20-19-15)11-10-21-9-5-8-18-21/h5,8-9,13H,4,6-7,10-12H2,1-3H3
• InChIKey: SWUWOVBFEXMOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(pyrazol-1-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazole
• 别名: 1-[2-(1H-pyrazol-1-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-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): 3.1079984
• LogD (pH = 7.4): 3.1081312
• Log P: 3.1081328
• 摩尔折射率: 110.8353 cm^3
• 极化性: 33.625923 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: 4.24
• LOG S: -5.0
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5