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

• ChemBase编号: 426630
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)C(c1ccccc1)OC)C
• InChI: InChI=1S/C26H31N5O3/c1-5-20-13-23(30(3)29-20)26(33)31-12-11-21-19(16-31)14-27-17(2)22(21)15-28-25(32)24(34-4)18-9-7-6-8-10-18/h6-10,13-14,24H,5,11-12,15-16H2,1-4H3,(H,28,32)
• InChIKey: FVRSFGHIGOUWBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.324368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6650848
• LogD (pH = 7.4): 1.8333129
• Log P: 1.8359877
• 摩尔折射率: 142.0144 cm^3
• 极化性: 49.4508 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.5
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5