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

• ChemBase编号: 397469
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)Cc3ccccc3)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-4-20-13-23(29(3)28-20)25(32)27-15-22-17(2)26-14-19-16-30(11-10-21(19)22)24(31)12-18-8-6-5-7-9-18/h5-9,13-14H,4,10-12,15-16H2,1-3H3,(H,27,32)
• InChIKey: XCFXHWPTJHRBDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5298195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7371045
• LogD (pH = 7.4): 1.9053451
• Log P: 1.9080197
• 摩尔折射率: 135.925 cm^3
• 极化性: 46.913635 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: 3.49
• LOG S: -6.41
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5