N-(1,1-dioxo-1λ6-thiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 391910
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(nn1C)CC(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H25N3O3S/c1-5-7-19(14-6-8-23(21,22)11-14)16(20)15-10-13(9-12(2)3)17-18(15)4/h5,10,12,14H,1,6-9,11H2,2-4H3
• InChIKey: GLBZHHDVUGPEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-methyl-5-(2-methylpropyl)-N-(prop-2-en-1-yl)pyrazole-3-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6938431
• LogD (pH = 7.4): 0.69392556
• Log P: 0.69392663
• 摩尔折射率: 101.7924 cm^3
• 极化性: 35.15666 Å^3
• 极化表面积: 72.27 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: 0
• Log P: 0.8
• LOG S: -2.36
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6