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

• ChemBase编号: 383823
• 分子式: C27H30FN5O2
• 平均质量: 475.5578032
• 单一同位素质量: 475.23835345
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C27H30FN5O2/c1-17-24(15-30-26(34)10-8-20-6-4-5-7-25(20)28)23-12-13-33(16-21(23)14-29-17)27(35)11-9-22-18(2)31-32-19(22)3/h4-8,10,14H,9,11-13,15-16H2,1-3H3,(H,30,34)(H,31,32)/b10-8+
• InChIKey: XXXRJPGBANIUSC-CSKARUKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.281649
• LogD (pH = 7.4): 2.4531794
• Log P: 2.4558961
• 摩尔折射率: 135.9174 cm^3
• 极化性: 50.304493 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -7.01
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7