N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 703766
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: S1(=O)(=O)CCC(N(C(=O)C(n2nccc2)CC)C)CC1
• Canonical SMILES: CCC(C(=O)N(C1CCS(=O)(=O)CC1)C)n1cccn1
• InChI: InChI=1S/C13H21N3O3S/c1-3-12(16-8-4-7-14-16)13(17)15(2)11-5-9-20(18,19)10-6-11/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3
• InChIKey: YYRZQXJCHAFZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5492758
• LogD (pH = 7.4): -0.54917264
• Log P: -0.5491713
• 摩尔折射率: 87.5095 cm^3
• 极化性: 30.26406 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: -0.55
• LOG S: -2.22
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4