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

• ChemBase编号: 408769
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)CCc3c(OC)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccccc1OC)C
• InChI: InChI=1S/C27H33N5O3/c1-5-21-14-24(31(3)30-21)27(34)29-16-23-18(2)28-15-20-17-32(13-12-22(20)23)26(33)11-10-19-8-6-7-9-25(19)35-4/h6-9,14-15H,5,10-13,16-17H2,1-4H3,(H,29,34)
• InChIKey: JEYRROGKXRTEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({7-[3-(2-methoxyphenyl)propanoyl]-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-[3-(2-methoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: 3-ethyl-N-({7-[3-(2-methoxyphenyl)propanoyl]-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: 14.571912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0240016
• LogD (pH = 7.4): 2.1922424
• Log P: 2.194917
• 摩尔折射率: 146.9892 cm^3
• 极化性: 51.278812 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -6.73
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6