2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 850512
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nc(nn1c1ccccc1)C1CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O/c26-21(24-13-12-15-6-4-5-7-17(15)14-24)20-22-19(16-10-11-16)23-25(20)18-8-2-1-3-9-18/h1-9,16H,10-14H2
• InChIKey: QTCCWCPVXZTUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(5-cyclopropyl-2-phenyl-1,2,4-triazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-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): 3.952892
• LogD (pH = 7.4): 3.9528923
• Log P: 3.9528923
• 摩尔折射率: 101.8886 cm^3
• 极化性: 38.47094 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3