3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 398324
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1ccnn1C1CCCC1)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)9-13-10-15(24-21-13)11-18-17(23)20-16-7-8-19-22(16)14-5-3-4-6-14/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H2,18,20,23)
• InChIKey: FHMYEXSVGJGHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.286317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5453877
• LogD (pH = 7.4): 2.5454516
• Log P: 2.545453
• 摩尔折射率: 103.3644 cm^3
• 极化性: 34.44846 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.95
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6