3-[2-(2-hydroxyethoxy)ethyl]-1-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 661125
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C15H20N4O3/c1-19-14(18-15(21)16-7-9-22-10-8-20)13(11-17-19)12-5-3-2-4-6-12/h2-6,11,20H,7-10H2,1H3,(H2,16,18,21)
• InChIKey: RJLJAWLXTWDAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-1-(2-methyl-4-phenylpyrazol-3-yl)urea
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.1652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.52835464
• LogD (pH = 7.4): 0.5283845
• Log P: 0.52838564
• 摩尔折射率: 95.1231 cm^3
• 极化性: 32.70339 Å^3
• 极化表面积: 88.41 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: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.26
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7