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

• ChemBase编号: 660934
• 分子式: C27H24FN5O2
• 平均质量: 469.5101632
• 单一同位素质量: 469.19140325
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C27H24FN5O2/c1-18-23(16-30-26(34)21-7-2-4-9-24(21)28)20-11-14-32(17-19(20)15-29-18)27(35)22-8-3-5-10-25(22)33-13-6-12-31-33/h2-10,12-13,15H,11,14,16-17H2,1H3,(H,30,34)
• InChIKey: JNSNDIHALKMPPL-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.8057563
• LogD (pH = 7.4): 2.9739332
• Log P: 2.9766076
• 摩尔折射率: 132.4524 cm^3
• 极化性: 49.416645 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: 3.18
• LOG S: -6.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5