6,7-dimethoxy-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 597208
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: [nH]1c(NC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)nnc1c1cc(ccc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Nc1nnc([nH]1)c1cccc(c1)C
• InChI: InChI=1S/C21H23N5O3/c1-13-5-4-6-15(9-13)19-22-20(25-24-19)23-21(27)26-8-7-14-10-17(28-2)18(29-3)11-16(14)12-26/h4-6,9-11H,7-8,12H2,1-3H3,(H2,22,23,24,25,27)
• InChIKey: YINBFVRIVQQRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6,7-dimethoxy-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 6,7-dimethoxy-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.795303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9153078
• LogD (pH = 7.4): 2.7909238
• Log P: 2.917302
• 摩尔折射率: 123.0268 cm^3
• 极化性: 41.902798 Å^3
• 极化表面积: 92.37 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.66
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 4