1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 733201
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n1c(onc1CNC(=O)Nc1n(ncc1)Cc1sccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H18N6O3S/c23-16(17-9-13-19-15(25-21-13)12-4-1-7-24-12)20-14-5-6-18-22(14)10-11-3-2-8-26-11/h2-3,5-6,8,12H,1,4,7,9-10H2,(H2,17,20,23)
• InChIKey: QAXFTZQZBWXSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.267753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7678679
• LogD (pH = 7.4): 1.7679262
• Log P: 1.7679275
• 摩尔折射率: 107.0734 cm^3
• 极化性: 35.35831 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6