3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea

• ChemBase编号: 694907
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-14-18(16-7-4-3-5-8-16)23-24(2)19(14)22-20(26)21-12-15(13-25)11-17-9-6-10-27-17/h3-10,15,25H,11-13H2,1-2H3,(H2,21,22,26)
• InChIKey: LFSLYVVNSAYLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• IUPAC传统名: 3-(2,4-dimethyl-5-phenylpyrazol-3-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-N'-[3-hydroxy-2-(2-thienylmethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.865237
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5051084
• LogD (pH = 7.4): 3.5051692
• Log P: 3.50517
• 摩尔折射率: 119.7705 cm^3
• 极化性: 42.0124 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 3.71
• LOG S: -5.17
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7