2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 863404
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S1(=O)(=O)CC(CC(=O)N(Cc2ccc(n3nccc3)cc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O3S/c1-19(17(21)11-15-7-10-24(22,23)13-15)12-14-3-5-16(6-4-14)20-9-2-8-18-20/h2-6,8-9,15H,7,10-13H2,1H3
• InChIKey: IUCZBGXXZUCRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34914774
• LogD (pH = 7.4): 0.3492043
• Log P: 0.34920502
• 摩尔折射率: 93.2359 cm^3
• 极化性: 36.794426 Å^3
• 极化表面积: 72.27 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.01
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5