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

• ChemBase编号: 734294
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C)C
• InChI: InChI=1S/C25H29N5O2S/c1-5-18-12-22(29(3)28-18)25(32)30-11-10-19-17(15-30)13-26-16(2)21(19)14-27-24(31)20-8-6-7-9-23(20)33-4/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,27,31)
• InChIKey: AGEAITYCTXPGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-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): 2.3851843
• LogD (pH = 7.4): 2.5533974
• Log P: 2.5560715
• 摩尔折射率: 144.6325 cm^3
• 极化性: 49.748436 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: 2.06
• LOG S: -7.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4