3-methyl-1-(2-methylpropyl)-4-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}piperazin-2-one

• ChemBase编号: 760051
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)CC(C)C)C)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1ccc(o1)c1ccn[nH]1)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(2)10-19-8-9-20(12(3)16(19)21)25(22,23)15-5-4-14(24-15)13-6-7-17-18-13/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)
• InChIKey: YQCDILGNXSCOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.109006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8074663
• LogD (pH = 7.4): 0.80668455
• Log P: 0.80751216
• 摩尔折射率: 92.3239 cm^3
• 极化性: 37.341537 Å^3
• 极化表面积: 99.51 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.11
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 4