N-({7-[(2E)-3-(2,6-difluorophenyl)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: 378352
• 分子式: C26H27F2N5O2
• 平均质量: 479.5216864
• 单一同位素质量: 479.21328157
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)/C=C/c3c(F)cccc3F)CC2)cnc1C
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1c(F)cccc1F)C
• InChI: InChI=1S/C26H27F2N5O2/c1-4-18-12-24(32(3)31-18)26(35)30-14-21-16(2)29-13-17-15-33(11-10-19(17)21)25(34)9-8-20-22(27)6-5-7-23(20)28/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,30,35)/b9-8+
• InChIKey: MKBZMVHSNRGTOX-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2,6-difluorophenyl)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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)-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: 14.478065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5476236
• LogD (pH = 7.4): 2.7158415
• Log P: 2.7185156
• 摩尔折射率: 142.0521 cm^3
• 极化性: 47.972412 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: 3.15
• LOG S: -7.98
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5