3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea

• ChemBase编号: 708911
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1n(C)nc(c1CC)C
• InChI: InChI=1S/C16H24N4O3/c1-4-14-11(2)19-20(3)15(14)18-16(22)17-9-12(10-21)8-13-6-5-7-23-13/h5-7,12,21H,4,8-10H2,1-3H3,(H2,17,18,22)
• InChIKey: IKGFSNHZYNFPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• IUPAC传统名: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N'-[3-(2-furyl)-2-(hydroxymethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.856736
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0390006
• LogD (pH = 7.4): 1.0394847
• Log P: 1.039491
• 摩尔折射率: 99.6998 cm^3
• 极化性: 32.93122 Å^3
• 极化表面积: 92.32 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: 2.28
• LOG S: -3.48
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 7