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

• ChemBase编号: 482231
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(nn(cc1)C)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccn(n1)C)/C=C/c1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-17-21(15-26-23(30)9-8-18-6-4-3-5-7-18)20-10-13-29(16-19(20)14-25-17)24(31)22-11-12-28(2)27-22/h3-9,11-12,14H,10,13,15-16H2,1-2H3,(H,26,30)/b9-8+
• InChIKey: URXBKDRIPULDOV-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8962595
• LogD (pH = 7.4): 2.064382
• Log P: 2.067055
• 摩尔折射率: 132.1514 cm^3
• 极化性: 44.98685 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -6.22
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5