3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[1-(thiophen-3-yl)ethyl]urea

• ChemBase编号: 853993
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NC(c1cscc1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NC(c1cscc1)C
• InChI: InChI=1S/C16H22N4OS/c1-11-9-17-20(14-5-3-4-6-14)15(11)19-16(21)18-12(2)13-7-8-22-10-13/h7-10,12,14H,3-6H2,1-2H3,(H2,18,19,21)
• InChIKey: RZZANZKQAACRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[1-(thiophen-3-yl)ethyl]urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[1-(thiophen-3-yl)ethyl]urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[1-(3-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.837274
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.407799
• LogD (pH = 7.4): 3.4078503
• Log P: 3.4078512
• 摩尔折射率: 100.2427 cm^3
• 极化性: 33.417675 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4