N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 514823
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(n3ncc(c3)NC(=O)Cc3cc(ccc3)C)ccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C26H28N4O4S/c1-3-11-29(24-10-12-35(33,34)18-24)26(32)21-8-5-9-23(15-21)30-17-22(16-27-30)28-25(31)14-20-7-4-6-19(2)13-20/h3-9,13,15-17,24H,1,10-12,14,18H2,2H3,(H,28,31)
• InChIKey: ODSMKCSYLVQEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.665079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4538527
• LogD (pH = 7.4): 2.4538393
• Log P: 2.4538617
• 摩尔折射率: 137.6313 cm^3
• 极化性: 52.575024 Å^3

Provided by Chembridge

• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.35