N-methyl-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 446054
• 分子式: C23H22N6O2S
• 平均质量: 446.52478
• 单一同位素质量: 446.15249497
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1ccc2c(c1)nccn2)C)CSc1ccccc1
• InChI: InChI=1S/C23H22N6O2S/c1-28(13-17-7-8-20-21(11-17)25-10-9-24-20)23(31)15-29-14-18(12-26-29)27-22(30)16-32-19-5-3-2-4-6-19/h2-12,14H,13,15-16H2,1H3,(H,27,30)
• InChIKey: PGFNFHNFJIIUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: N-(1-{2-[methyl(6-quinoxalinylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7988905
• LogD (pH = 7.4): 1.7989417
• Log P: 1.7989728
• 摩尔折射率: 135.935 cm^3
• 极化性: 48.547157 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.35
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8