2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 359032
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CC1C=CS(=O)(=O)C1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CC1C=CS(=O)(=O)C1)C)CC
• InChI: InChI=1S/C15H23N3O3S/c1-4-13(5-2)18-14(8-11(3)17-18)16-15(19)9-12-6-7-22(20,21)10-12/h6-8,12-13H,4-5,9-10H2,1-3H3,(H,16,19)
• InChIKey: MTORNILPRWYTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.27891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8866134
• LogD (pH = 7.4): 0.8872099
• Log P: 0.88721806
• 摩尔折射率: 97.9074 cm^3
• 极化性: 33.51709 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.95
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6