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

• ChemBase编号: 325310
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)CC(C)(C)C)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CC(C)(C)C)C
• InChI: InChI=1S/C23H33N5O2/c1-7-17-10-20(27(6)26-17)22(30)25-13-19-15(2)24-12-16-14-28(9-8-18(16)19)21(29)11-23(3,4)5/h10,12H,7-9,11,13-14H2,1-6H3,(H,25,30)
• InChIKey: XSQLFSMKBVCQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-(3,3-dimethylbutanoyl)-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: 14.45483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6349349
• LogD (pH = 7.4): 1.803176
• Log P: 1.8058506
• 摩尔折射率: 129.4547 cm^3
• 极化性: 44.69259 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: 1.61
• LOG S: -6.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5