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

• ChemBase编号: 360779
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C14H20N4O2S/c1-10-13(8-18(2)17-10)16-14(20)15-7-11(9-19)6-12-4-3-5-21-12/h3-5,8,11,19H,6-7,9H2,1-2H3,(H2,15,16,20)
• InChIKey: WTYZNFIWYLFWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.310273
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0005126
• LogD (pH = 7.4): 1.0006984
• Log P: 1.0007522
• 摩尔折射率: 95.3033 cm^3
• 极化性: 31.120409 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.79
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6