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

• ChemBase编号: 765419
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)Nc1cc(nn1C)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O2/c1-13(2)23-11-7-10-18-17(22)19-16-12-15(20-21(16)3)14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H2,18,19,22)
• InChIKey: MAZZRFHTZOFCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-3-[3-(propan-2-yloxy)propyl]urea
• IUPAC传统名: 3-(3-isopropoxypropyl)-1-(2-methyl-5-phenylpyrazol-3-yl)urea
• 别名: N-(3-isopropoxypropyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.275762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.437613
• LogD (pH = 7.4): 2.4376793
• Log P: 2.4376807
• 摩尔折射率: 102.4916 cm^3
• 极化性: 35.762157 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: 2.74
• LOG S: -3.85
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7