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

• ChemBase编号: 523930
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c1-18-8-5-6-9-19(18)16-27-17-21(23-24-27)22(28)26-13-7-12-25(14-15-26)20-10-3-2-4-11-20/h5-6,8-9,17,20H,2-4,7,10-16H2,1H3
• InChIKey: HQRSXXSOALMBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[1-(2-methylbenzyl)-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): 0.5339783
• LogD (pH = 7.4): 2.1934595
• Log P: 3.648317
• 摩尔折射率: 123.4017 cm^3
• 极化性: 42.54632 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: 2.94
• LOG S: -3.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4