2-methyl-6-[2-(pyridin-4-yl)-1H-imidazol-1-yl]heptan-2-ol

• ChemBase编号: 730294
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(n(ccn1)C(CCCC(O)(C)C)C)c1ccncc1
• Canonical SMILES: CC(n1ccnc1c1ccncc1)CCCC(O)(C)C
• InChI: InChI=1S/C16H23N3O/c1-13(5-4-8-16(2,3)20)19-12-11-18-15(19)14-6-9-17-10-7-14/h6-7,9-13,20H,4-5,8H2,1-3H3
• InChIKey: ZVBPBUYMZSPUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(pyridin-4-yl)-1H-imidazol-1-yl]heptan-2-ol
• IUPAC传统名: 2-methyl-6-[2-(pyridin-4-yl)imidazol-1-yl]heptan-2-ol
• 别名: 2-methyl-6-(2-pyridin-4-yl-1H-imidazol-1-yl)heptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.530733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7666317
• LogD (pH = 7.4): 2.3131986
• Log P: 2.3310654
• 摩尔折射率: 90.7333 cm^3
• 极化性: 31.790874 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.39
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6