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

• ChemBase编号: 327409
• 分子式: C28H27N5O2S
• 平均质量: 497.61128
• 单一同位素质量: 497.18854613
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C28H27N5O2S/c1-19-25(17-30-27(34)24-6-3-4-7-26(24)36-2)23-12-15-32(18-21(23)16-29-19)28(35)20-8-10-22(11-9-20)33-14-5-13-31-33/h3-11,13-14,16H,12,15,17-18H2,1-2H3,(H,30,34)
• InChIKey: HFKPBNOCUCEEPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2912703
• LogD (pH = 7.4): 3.459449
• Log P: 3.4621227
• 摩尔折射率: 144.9949 cm^3
• 极化性: 54.640705 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: 3.17
• LOG S: -7.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5