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

• ChemBase编号: 852440
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)NCC1(COC1)C
• Canonical SMILES: CCC(n1nccc1NC(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C13H22N4O2/c1-4-10(2)17-11(5-6-15-17)16-12(18)14-7-13(3)8-19-9-13/h5-6,10H,4,7-9H2,1-3H3,(H2,14,16,18)
• InChIKey: YVYXBHGDTHHUGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.31419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1365457
• LogD (pH = 7.4): 1.1366072
• Log P: 1.1366085
• 摩尔折射率: 84.5241 cm^3
• 极化性: 27.800327 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.21
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5