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

• ChemBase编号: 751717
• 分子式: C28H26FN5O2
• 平均质量: 483.5367432
• 单一同位素质量: 483.20705332
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C28H26FN5O2/c1-19-25(16-31-27(35)24-8-2-3-9-26(24)29)23-10-13-33(18-22(23)15-30-19)28(36)21-7-4-6-20(14-21)17-34-12-5-11-32-34/h2-9,11-12,14-15H,10,13,16-18H2,1H3,(H,31,35)
• InChIKey: QTHDMXWOSAQNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-({3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)benzamide
• 别名: 2-fluoro-N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)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): 2.8722038
• LogD (pH = 7.4): 3.0404472
• Log P: 3.0431223
• 摩尔折射率: 147.6067 cm^3
• 极化性: 50.504196 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -7.19
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6