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

• ChemBase编号: 452956
• 分子式: C24H28ClN5OS
• 平均质量: 470.03002
• 单一同位素质量: 469.17030922
• SMILES: c1(c(n(nc1C)C)Cl)CN1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C24H28ClN5OS/c1-15-20(12-27-24(31)19-7-5-6-8-22(19)32-4)18-9-10-30(13-17(18)11-26-15)14-21-16(2)28-29(3)23(21)25/h5-8,11H,9-10,12-14H2,1-4H3,(H,27,31)
• InChIKey: CLMMUQYPOMODOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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: 14.373383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8988111
• LogD (pH = 7.4): 2.5724216
• Log P: 2.897994
• 摩尔折射率: 144.6049 cm^3
• 极化性: 50.25719 Å^3
• 极化表面积: 63.05 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: 2.85
• LOG S: -6.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5