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

• ChemBase编号: 591460
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: n1nc(cn1CCN1CCCC1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)CCN1CCCC1
• InChI: InChI=1S/C14H22N4/c1-2-6-13(7-3-1)14-12-18(16-15-14)11-10-17-8-4-5-9-17/h1-2,12-13H,3-11H2
• InChIKey: LKGYPNGBVBVDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(cyclohex-3-en-1-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole
• 别名: 4-cyclohex-3-en-1-yl-1-(2-pyrrolidin-1-ylethyl)-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): -0.7902589
• LogD (pH = 7.4): 0.8670026
• Log P: 2.3276227
• 摩尔折射率: 85.7888 cm^3
• 极化性: 28.026827 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.05
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4