3-[1-(butan-2-yl)-1H-pyrazol-5-yl]-1-[2-(4-methoxyphenyl)ethyl]urea

• ChemBase编号: 726430
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCC(n1nccc1NC(=O)NCCc1ccc(cc1)OC)C
• InChI: InChI=1S/C17H24N4O2/c1-4-13(2)21-16(10-12-19-21)20-17(22)18-11-9-14-5-7-15(23-3)8-6-14/h5-8,10,12-13H,4,9,11H2,1-3H3,(H2,18,20,22)
• InChIKey: YHZKTMDCIIZGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(butan-2-yl)-1H-pyrazol-5-yl]-1-[2-(4-methoxyphenyl)ethyl]urea
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-[2-(sec-butyl)pyrazol-3-yl]urea
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-N'-[2-(4-methoxyphenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.315649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7695434
• LogD (pH = 7.4): 2.769605
• Log P: 2.769606
• 摩尔折射率: 102.1733 cm^3
• 极化性: 34.393734 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.28
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7