N-(1,1-dioxo-1λ6-thiolan-3-yl)-5-methyl-N-(prop-2-en-1-yl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 633136
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC=C)c(n(nc1)CCC)C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)CCC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N3O3S/c1-4-7-17(13-6-9-22(20,21)11-13)15(19)14-10-16-18(8-5-2)12(14)3/h4,10,13H,1,5-9,11H2,2-3H3
• InChIKey: WEOATZIRAHZBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-methyl-N-(prop-2-en-1-yl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-methyl-N-(prop-2-en-1-yl)-1-propylpyrazole-4-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28927958
• LogD (pH = 7.4): 0.28932285
• Log P: 0.28932342
• 摩尔折射率: 97.9692 cm^3
• 极化性: 33.324085 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: 0.4
• LOG S: -1.91
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6