1-cyclohexyl-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase编号: 555862
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(21-18-27(24-23-21)15-12-19-8-3-1-4-9-19)26-14-7-13-25(16-17-26)20-10-5-2-6-11-20/h1,3-4,8-9,18,20H,2,5-7,10-17H2
• InChIKey: OSHUFPOPCGFGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[1-(2-phenylethyl)-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): 0.308242
• LogD (pH = 7.4): 1.9671144
• Log P: 3.423557
• 摩尔折射率: 123.1155 cm^3
• 极化性: 42.54778 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5