4-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-1,2,3-triazol-1-yl)butan-1-ol

• ChemBase编号: 730657
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1nn(cc1c1cc(C(N(C)C)C)ccc1)CCCCO
• Canonical SMILES: OCCCCn1nnc(c1)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H24N4O/c1-13(19(2)3)14-7-6-8-15(11-14)16-12-20(18-17-16)9-4-5-10-21/h6-8,11-13,21H,4-5,9-10H2,1-3H3
• InChIKey: KFHZHCDBSVPYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-1,2,3-triazol-1-yl)butan-1-ol
• IUPAC传统名: 4-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1,2,3-triazol-1-yl)butan-1-ol
• 别名: 4-(4-{3-[1-(dimethylamino)ethyl]phenyl}-1H-1,2,3-triazol-1-yl)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.971938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.008258
• LogD (pH = 7.4): 0.45316032
• Log P: 2.298498
• 摩尔折射率: 96.8464 cm^3
• 极化性: 34.02741 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: 1.37
• LOG S: -1.47
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7