(5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase编号: 721273
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(nnn(c1)CCC1=CCCCC1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCC1=CCCCC1
• InChI: InChI=1S/C15H19N3O2/c19-11-13-6-7-15(20-13)14-10-18(17-16-14)9-8-12-4-2-1-3-5-12/h4,6-7,10,19H,1-3,5,8-9,11H2
• InChIKey: XSGVXNLQRQQBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• 别名: {5-[1-(2-cyclohex-1-en-1-ylethyl)-1H-1,2,3-triazol-4-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.679288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3415222
• LogD (pH = 7.4): 2.3415222
• Log P: 2.3415225
• 摩尔折射率: 88.4399 cm^3
• 极化性: 30.22771 Å^3
• 极化表面积: 64.08 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: 2.42
• LOG S: -3.26
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5