N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 438760
• 分子式: C25H22FN5O2
• 平均质量: 443.4728832
• 单一同位素质量: 443.17575319
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1ccc(n2nccc2)cc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc(cc1)n1cccn1)F)C
• InChI: InChI=1S/C25H22FN5O2/c1-15-13-27-16(2)23(30-15)20-8-9-22(26)21-12-19(33-24(20)21)14-28-25(32)17-4-6-18(7-5-17)31-11-3-10-29-31/h3-11,13,19H,12,14H2,1-2H3,(H,28,32)
• InChIKey: ODZHGXIALOTNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.354042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8801835
• LogD (pH = 7.4): 2.880258
• Log P: 2.880259
• 摩尔折射率: 121.7766 cm^3
• 极化性: 47.63933 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.15
• LOG S: -7.34
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5