N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 484930
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1C=CS(=O)(=O)C1)CC(C)C
• InChI: InChI=1S/C14H21N3O3S/c1-4-17-13(8-12(16-17)7-10(2)3)14(18)15-11-5-6-21(19,20)9-11/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,15,18)
• InChIKey: ULOFPIIKZHFYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.471396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4118923
• LogD (pH = 7.4): 0.4119724
• Log P: 0.41197348
• 摩尔折射率: 92.3917 cm^3
• 极化性: 31.491995 Å^3
• 极化表面积: 81.06 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: 1
• Log P: 0.65
• LOG S: -2.03
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5