3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 824471
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Nc1ccccc1OCC1CCCO1)C
• InChI: InChI=1S/C20H28N4O3/c1-4-24-15(3)17(14(2)23-24)12-21-20(25)22-18-9-5-6-10-19(18)27-13-16-8-7-11-26-16/h5-6,9-10,16H,4,7-8,11-13H2,1-3H3,(H2,21,22,25)
• InChIKey: JDRVYHWRSXIVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.967745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2001328
• LogD (pH = 7.4): 2.2020414
• Log P: 2.2020772
• 摩尔折射率: 117.2181 cm^3
• 极化性: 39.73158 Å^3
• 极化表面积: 77.41 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: 2
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7