(2E)-N-({7-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-fluorophenyl)prop-2-enamide

• ChemBase编号: 670795
• 分子式: C26H30FN5O
• 平均质量: 447.5477032
• 单一同位素质量: 447.24343883
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1F)C)C
• InChI: InChI=1S/C26H30FN5O/c1-4-32-17-22(18(2)30-32)16-31-12-11-23-21(15-31)13-28-19(3)24(23)14-29-26(33)10-9-20-7-5-6-8-25(20)27/h5-10,13,17H,4,11-12,14-16H2,1-3H3,(H,29,33)/b10-9+
• InChIKey: BQIQKXXKZXUNCX-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-fluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-({7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(2-fluorophenyl)prop-2-enamide
• 别名: (2E)-N-({7-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-fluorophenyl)acrylamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.4

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.595624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8480501
• LogD (pH = 7.4): 2.5665276
• Log P: 2.9554892
• 摩尔折射率: 141.7508 cm^3
• 极化性: 48.686268 Å^3
• 极化表面积: 63.05 Å^2