2-{3-cyclopentyl-5-[3-(dimethylamino)propyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 842453
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1c(nn(c1CCCN(C)C)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1CCCN(C)C)C1CCCC1
• InChI: InChI=1S/C14H26N4O/c1-17(2)9-5-8-13-15-14(12-6-3-4-7-12)16-18(13)10-11-19/h12,19H,3-11H2,1-2H3
• InChIKey: XBFDBKBVVHIXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[3-(dimethylamino)propyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[3-(dimethylamino)propyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-cyclopentyl-5-[3-(dimethylamino)propyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.388215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8755068
• LogD (pH = 7.4): -0.4912804
• Log P: 1.6123333
• 摩尔折射率: 88.9775 cm^3
• 极化性: 29.531475 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.89
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7