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

• ChemBase编号: 357158
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c27-21(20-17-26(23-22-20)16-18-8-3-1-4-9-18)25-13-7-12-24(14-15-25)19-10-5-2-6-11-19/h17-19H,1-16H2
• InChIKey: CGHKNAVELUWVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[1-(cyclohexylmethyl)-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): 0.40937987
• LogD (pH = 7.4): 2.0682454
• Log P: 3.524706
• 摩尔折射率: 119.4929 cm^3
• 极化性: 41.51237 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: 3.37
• LOG S: -3.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4