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

• ChemBase编号: 399672
• 分子式: C26H28ClN5O2
• 平均质量: 477.98582
• 单一同位素质量: 477.19315284
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)/C=C/c3c(Cl)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccccc1Cl)C
• InChI: InChI=1S/C26H28ClN5O2/c1-4-20-13-24(31(3)30-20)26(34)29-15-22-17(2)28-14-19-16-32(12-11-21(19)22)25(33)10-9-18-7-5-6-8-23(18)27/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,29,34)/b10-9+
• InChIKey: YHNYASSPJMNWFE-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8662643
• LogD (pH = 7.4): 3.0344825
• Log P: 3.0371566
• 摩尔折射率: 146.4241 cm^3
• 极化性: 50.465866 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: 3.58
• LOG S: -7.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5