5-chloro-2-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 748036
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C18H21ClN4O/c19-16-8-4-5-13-11-22(10-9-15(13)16)18(24)17-12-23(21-20-17)14-6-2-1-3-7-14/h4-5,8,12,14H,1-3,6-7,9-11H2
• InChIKey: QLAJYIWHHDGNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8717494
• LogD (pH = 7.4): 3.8717496
• Log P: 3.8717496
• 摩尔折射率: 105.5594 cm^3
• 极化性: 35.617073 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2