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

• ChemBase编号: 339854
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C28H35N5O2/c1-7-22-14-25(32(6)31-22)26(34)30-16-24-18(2)29-15-20-17-33(13-12-23(20)24)27(35)19-8-10-21(11-9-19)28(3,4)5/h8-11,14-15H,7,12-13,16-17H2,1-6H3,(H,30,34)
• InChIKey: LYZCMIPXICCRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-tert-butylbenzoyl)-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-(4-tert-butylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-(4-tert-butylbenzoyl)-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: 14.450978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3020194
• LogD (pH = 7.4): 3.4702365
• Log P: 3.4729106
• 摩尔折射率: 150.5395 cm^3
• 极化性: 52.140663 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: 4.02
• LOG S: -7.93
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5