N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 686039
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: S1(=O)(=O)CC(N(C(=O)c2oc(cc2)Cn2nccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)Cn1cccn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N3O4S/c1-2-18(12-6-9-23(20,21)11-12)15(19)14-5-4-13(22-14)10-17-8-3-7-16-17/h3-5,7-8,12H,2,6,9-11H2,1H3
• InChIKey: IZSBOSMHHNUFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45940733
• LogD (pH = 7.4): -0.45929074
• Log P: -0.45928925
• 摩尔折射率: 96.0138 cm^3
• 极化性: 32.801167 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.45
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5