3-cyclopropyl-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 640560
• 分子式: C11H13N3O3S
• 平均质量: 267.30422
• 单一同位素质量: 267.06776229
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(n[nH]2)C2CC2)C=C1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H13N3O3S/c15-11(12-8-3-4-18(16,17)6-8)10-5-9(13-14-10)7-1-2-7/h3-5,7-8H,1-2,6H2,(H,12,15)(H,13,14)
• InChIKey: QXFNFKLBBBMHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.707792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7209561
• LogD (pH = 7.4): -0.7229195
• Log P: -0.72083795
• 摩尔折射率: 66.0498 cm^3
• 极化性: 25.375391 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.14
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3