3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 714947
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H24N6O/c1-14(2)16-12-18(24(3)23-16)22-19(26)21-17(13-25-11-7-10-20-25)15-8-5-4-6-9-15/h4-12,14,17H,13H2,1-3H3,(H2,21,22,26)
• InChIKey: MESZHZXJJWCOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-(5-isopropyl-2-methylpyrazol-3-yl)-1-[1-phenyl-2-(pyrazol-1-yl)ethyl]urea
• 别名: N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N'-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• 极化性: 38.195267 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.30282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0064628
• LogD (pH = 7.4): 3.0069444
• Log P: 3.006951
• 摩尔折射率: 123.7192 cm^3

Provided by Chembridge

• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.49