2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(2,3,6-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide

• ChemBase编号: 322882
• 分子式: C22H20F3N5O2
• 平均质量: 443.4217096
• 单一同位素质量: 443.15690957
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)Cn4cncc4)c(nc3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(Cn1ccnc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H20F3N5O2/c1-13-16(9-28-19(31)11-29-7-5-26-12-29)15-4-6-30(10-14(15)8-27-13)22(32)20-17(23)2-3-18(24)21(20)25/h2-3,5,7-8,12H,4,6,9-11H2,1H3,(H,28,31)
• InChIKey: NPAVZDBWGYXIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(2,3,6-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-{[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}acetamide
• 别名: 2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(2,3,6-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.8672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40716898
• LogD (pH = 7.4): 1.039742
• Log P: 1.1017994
• 摩尔折射率: 111.2034 cm^3
• 极化性: 40.75514 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.27
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5