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

• ChemBase编号: 717064
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H18N6O2S/c1-22-14(8-12(20-22)10-4-5-10)19-16(23)17-9-15-18-13(21-24-15)7-11-3-2-6-25-11/h2-3,6,8,10H,4-5,7,9H2,1H3,(H2,17,19,23)
• InChIKey: WZTHFTJEDCYJRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4435961
• LogD (pH = 7.4): 2.443909
• Log P: 2.4439135
• 摩尔折射率: 105.4337 cm^3
• 极化性: 34.465164 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6