3-(1-butyl-1H-pyrazol-5-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea

• ChemBase编号: 661471
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(NC(=O)NC2CN(C(=O)c3sccc3)CCC2)n(ncc1)CCCC
• Canonical SMILES: CCCCn1nccc1NC(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H25N5O2S/c1-2-3-11-23-16(8-9-19-23)21-18(25)20-14-6-4-10-22(13-14)17(24)15-7-5-12-26-15/h5,7-9,12,14H,2-4,6,10-11,13H2,1H3,(H2,20,21,25)
• InChIKey: XVVBTHDNATVYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-pyrazol-5-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-butylpyrazol-3-yl)-1-[1-(thiophene-2-carbonyl)piperidin-3-yl]urea
• 别名: N-(1-butyl-1H-pyrazol-5-yl)-N'-[1-(2-thienylcarbonyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.319781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4202292
• LogD (pH = 7.4): 2.4202948
• Log P: 2.420296
• 摩尔折射率: 113.5866 cm^3
• 极化性: 38.23018 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6