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

• ChemBase编号: 373047
• 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)Cc3cc(ccc3)C)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C26H31N5O2/c1-5-21-13-24(30(4)29-21)26(33)28-15-23-18(3)27-14-20-16-31(10-9-22(20)23)25(32)12-19-8-6-7-17(2)11-19/h6-8,11,13-14H,5,9-10,12,15-16H2,1-4H3,(H,28,33)
• InChIKey: SLARJQOHWPNVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.542461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.250526
• LogD (pH = 7.4): 2.4187665
• Log P: 2.421441
• 摩尔折射率: 140.9662 cm^3
• 极化性: 48.6772 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: 3.99
• LOG S: -6.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5