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

• ChemBase编号: 864026
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)CCC3CCCCC3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCC1CCCCC1)C
• InChI: InChI=1S/C26H37N5O2/c1-4-21-14-24(30(3)29-21)26(33)28-16-23-18(2)27-15-20-17-31(13-12-22(20)23)25(32)11-10-19-8-6-5-7-9-19/h14-15,19H,4-13,16-17H2,1-3H3,(H,28,33)
• InChIKey: RFRMLSYGSPBTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-cyclohexylpropanoyl)-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-cyclohexylpropanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-(3-cyclohexylpropanoyl)-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: 14.577241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6494365
• LogD (pH = 7.4): 2.8176777
• Log P: 2.8203523
• 摩尔折射率: 141.5814 cm^3
• 极化性: 49.485634 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -7.05
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6