N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 402092
• 分子式: C25H27ClFN5O2
• 平均质量: 483.9655832
• 单一同位素质量: 483.18373103
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)Cc3c(cc(cc3)F)Cl)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C25H27ClFN5O2/c1-4-19-11-23(31(3)30-19)25(34)29-13-21-15(2)28-12-17-14-32(8-7-20(17)21)24(33)9-16-5-6-18(27)10-22(16)26/h5-6,10-12H,4,7-9,13-14H2,1-3H3,(H,29,34)
• InChIKey: WUFOQTFRWLLQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-({7-[(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.43199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4838512
• LogD (pH = 7.4): 2.6520917
• Log P: 2.6547663
• 摩尔折射率: 140.9462 cm^3
• 极化性: 48.508797 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: 4.35
• LOG S: -7.28
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5