3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase编号: 541454
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1n(ncc1)C1CCCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H18N4O3S/c18-13(15-10-6-8-21(19,20)9-10)16-12-5-7-14-17(12)11-3-1-2-4-11/h5-8,10-11H,1-4,9H2,(H2,15,16,18)
• InChIKey: MQWQQDZNXKIYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.27129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.069125675
• LogD (pH = 7.4): 0.06918669
• Log P: 0.06918803
• 摩尔折射率: 89.5254 cm^3
• 极化性: 30.374535 Å^3
• 极化表面积: 93.09 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: 0.44
• LOG S: -1.84
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3