3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propanamide

• ChemBase编号: 367937
• 分子式: C27H30FN5O2
• 平均质量: 475.5578032
• 单一同位素质量: 475.23835345
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)Cc2c(c(CNC(=O)CCc3c([nH]nc3C)C)c(nc2)C)CC1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCc1c(C)ncc2c1CCN(C2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C27H30FN5O2/c1-17-24(15-30-26(34)10-9-22-18(2)31-32-19(22)3)23-11-12-33(16-21(23)14-29-17)27(35)25(28)13-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,30,34)(H,31,32)/b25-13-
• InChIKey: VDRCAVVVFRLQIG-MXAYSNPKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.066566
• LogD (pH = 7.4): 2.2380872
• Log P: 2.2408037
• 摩尔折射率: 135.9039 cm^3
• 极化性: 50.337387 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: 2.67
• LOG S: -6.51
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7