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

• ChemBase编号: 317185
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)COc3c(OC)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1OC)C
• InChI: InChI=1S/C26H31N5O4/c1-5-19-12-22(30(3)29-19)26(33)28-14-21-17(2)27-13-18-15-31(11-10-20(18)21)25(32)16-35-24-9-7-6-8-23(24)34-4/h6-9,12-13H,5,10-11,14-16H2,1-4H3,(H,28,33)
• InChIKey: UYBKHVGFCPLIJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2619996
• LogD (pH = 7.4): 1.4302377
• Log P: 1.4329121
• 摩尔折射率: 143.6284 cm^3
• 极化性: 50.136482 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.58
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6