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

• ChemBase编号: 365129
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(c(cc3)C)C)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H31N5O2/c1-6-21-12-24(30(5)29-21)25(32)28-14-23-18(4)27-13-20-15-31(10-9-22(20)23)26(33)19-8-7-16(2)17(3)11-19/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,28,32)
• InChIKey: IGQWVTIAEKNIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,4-dimethylbenzoyl)-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-(3,4-dimethylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-(3,4-dimethylbenzoyl)-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: 14.474176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7838058
• LogD (pH = 7.4): 2.952023
• Log P: 2.9546971
• 摩尔折射率: 141.956 cm^3
• 极化性: 48.385105 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -7.36
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4