N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 541649
• 分子式: C25H22FN5O2
• 平均质量: 443.4728832
• 单一同位素质量: 443.17575319
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1c(n2nccc2)cccc1)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C25H22FN5O2/c1-15-13-27-16(2)23(30-15)21-12-18(26)10-17-11-19(33-24(17)21)14-28-25(32)20-6-3-4-7-22(20)31-9-5-8-29-31/h3-10,12-13,19H,11,14H2,1-2H3,(H,28,32)
• InChIKey: DSIDSZHJZMODJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrazol-1-yl)benzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.094337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8801863
• LogD (pH = 7.4): 2.880258
• Log P: 2.880259
• 摩尔折射率: 121.7766 cm^3
• 极化性: 47.64753 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: 4.16
• LOG S: -7.22
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5