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

• ChemBase编号: 572723
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c1(nn(c(c1)C)CC)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nn(c(c1)C)CC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H21N3O3S/c1-4-15(11-6-7-20(18,19)9-11)13(17)12-8-10(3)16(5-2)14-12/h8,11H,4-7,9H2,1-3H3
• InChIKey: WYCKSAFJXYACGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N,1-diethyl-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N,1-diethyl-5-methylpyrazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N,1-diethyl-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22179419
• LogD (pH = 7.4): -0.22179057
• Log P: -0.22179052
• 摩尔折射率: 88.6591 cm^3
• 极化性: 29.914537 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.41
• LOG S: -1.49
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4