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

• ChemBase编号: 839922
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)Cc2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-3-10-22-15(2)18(12-20-22)19(23)21(13-16-7-5-4-6-8-16)17-9-11-26(24,25)14-17/h4-8,12,17H,3,9-11,13-14H2,1-2H3
• InChIKey: DEVXINCXAZOUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-benzyl-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): 1.2825029
• LogD (pH = 7.4): 1.2825462
• Log P: 1.2825468
• 摩尔折射率: 113.4191 cm^3
• 极化性: 39.446438 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: 1.06
• LOG S: -2.84
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 6