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

• ChemBase编号: 752293
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccccc1n1cccn1)C
• InChI: InChI=1S/C25H23N5O2/c1-16-14-26-17(2)24(29-16)18-8-9-23-19(12-18)13-20(32-23)15-27-25(31)21-6-3-4-7-22(21)30-11-5-10-28-30/h3-12,14,20H,13,15H2,1-2H3,(H,27,31)
• InChIKey: KTXIOWFJIBDJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrazol-1-yl)benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-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): 2.737467
• LogD (pH = 7.4): 2.737556
• Log P: 2.737557
• 摩尔折射率: 121.5602 cm^3
• 极化性: 48.00478 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: 3.95
• LOG S: -7.3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5