2,6-dimethyl-7-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]heptan-2-ol

• ChemBase编号: 527251
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncn[nH]1)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1n(cnc1c1ccccc1)Cc1ncn[nH]1)CCCC(O)(C)C
• InChI: InChI=1S/C21H29N5O/c1-16(8-7-11-21(2,3)27)12-18-20(17-9-5-4-6-10-17)23-15-26(18)13-19-22-14-24-25-19/h4-6,9-10,14-16,27H,7-8,11-13H2,1-3H3,(H,22,24,25)
• InChIKey: OSJLYPZPQHUMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-7-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]heptan-2-ol
• IUPAC传统名: 2,6-dimethyl-7-[5-phenyl-3-(2H-1,2,4-triazol-3-ylmethyl)imidazol-4-yl]heptan-2-ol
• 别名: 2,6-dimethyl-7-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]heptan-2-ol

理论计算性质

JChem

• LogD (pH = 7.4): 3.533222
• Log P: 3.574682
• 摩尔折射率: 109.0868 cm^3
• 极化性: 42.497982 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 8.694623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9935668

Provided by Chembridge

• Log P: 3.16
• LOG S: -4.58
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2