6,7-dimethoxy-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 480098
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c2ncc(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)cc2)cnnc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O3/c1-26-16-7-13-5-6-23(10-15(13)8-17(16)27-2)19(25)14-3-4-18(20-9-14)24-11-21-22-12-24/h3-4,7-9,11-12H,5-6,10H2,1-2H3
• InChIKey: JJMLWGUJLFCULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.89934736
• LogD (pH = 7.4): 0.8997501
• Log P: 0.89975524
• 摩尔折射率: 112.0996 cm^3
• 极化性: 37.257954 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.17
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4