3-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

• ChemBase编号: 731426
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(n(nc(c1)C)C(CC)C)NC(=O)NCc1noc(c1)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)NCc1noc(c1)C)C)C
• InChI: InChI=1S/C14H21N5O2/c1-5-10(3)19-13(6-9(2)17-19)16-14(20)15-8-12-7-11(4)21-18-12/h6-7,10H,5,8H2,1-4H3,(H2,15,16,20)
• InChIKey: YCEXJDNLOYOAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• IUPAC传统名: 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[5-methyl-2-(sec-butyl)pyrazol-3-yl]urea
• 别名: N-(1-sec-butyl-3-methyl-1H-pyrazol-5-yl)-N'-[(5-methylisoxazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.279871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4150563
• LogD (pH = 7.4): 1.4155581
• Log P: 1.415565
• 摩尔折射率: 91.6161 cm^3
• 极化性: 29.592873 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.78
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5