N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase编号: 548226
• 分子式: C29H28FN5O2
• 平均质量: 497.5633232
• 单一同位素质量: 497.22270338
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3c(c(CNC(=O)c4c(F)cccc4)c(nc3)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C29H28FN5O2/c1-18-14-19(2)35(33-18)23-10-8-21(9-11-23)29(37)34-13-12-24-22(17-34)15-31-20(3)26(24)16-32-28(36)25-6-4-5-7-27(25)30/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,32,36)
• InChIKey: QJUCAJCSQKREQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({7-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• 别名: N-({7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.173992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1354294
• LogD (pH = 7.4): 3.304849
• Log P: 3.307539
• 摩尔折射率: 142.1936 cm^3
• 极化性: 52.93254 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: 3.72
• LOG S: -8.17
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5