1-cyclohexyl-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane

• ChemBase编号: 863349
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H28FN5O/c22-19-10-5-4-7-17(19)15-27-16-20(23-24-27)21(28)26-12-6-11-25(13-14-26)18-8-2-1-3-9-18/h4-5,7,10,16,18H,1-3,6,8-9,11-15H2
• InChIKey: OOWPEAYHAVNBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16327848
• LogD (pH = 7.4): 1.8227719
• Log P: 3.2775977
• 摩尔折射率: 118.5769 cm^3
• 极化性: 40.459393 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4