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

• ChemBase编号: 323033
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C19H23ClN4O/c20-17-9-5-6-14-12-23(11-10-16(14)17)19(25)18-13-24(22-21-18)15-7-3-1-2-4-8-15/h5-6,9,13,15H,1-4,7-8,10-12H2
• InChIKey: BANVHJZRUCXPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-[(1-cycloheptyl-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): 4.316318
• LogD (pH = 7.4): 4.3163185
• Log P: 4.3163185
• 摩尔折射率: 110.1604 cm^3
• 极化性: 37.45298 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: 4.17
• LOG S: -5.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2