7-fluoro-1-methyl-N-(1-methyl-1H-1,2,3-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 619984
• 分子式: C14H16FN5O
• 平均质量: 289.3081432
• 单一同位素质量: 289.13388838
• SMILES: N1(C(=O)Nc2nnn(c2)C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C14H16FN5O/c1-9-12-7-11(15)4-3-10(12)5-6-20(9)14(21)16-13-8-19(2)18-17-13/h3-4,7-9H,5-6H2,1-2H3,(H,16,21)
• InChIKey: KHTWWQRTFSLIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-N-(1-methyl-1H-1,2,3-triazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-fluoro-1-methyl-N-(1-methyl-1,2,3-triazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-fluoro-1-methyl-N-(1-methyl-1H-1,2,3-triazol-4-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.855483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2898412
• LogD (pH = 7.4): 2.2896986
• Log P: 2.289843
• 摩尔折射率: 89.5224 cm^3
• 极化性: 28.16175 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1