3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]urea

• ChemBase编号: 550395
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C19H28N4O2S/c1-14-9-18(23(22-14)17-5-3-2-4-6-17)21-19(25)20-11-16(12-24)10-15-7-8-26-13-15/h7-9,13,16-17,24H,2-6,10-12H2,1H3,(H2,20,21,25)
• InChIKey: CSZXOEKFXVBCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]urea
• IUPAC传统名: 3-(2-cyclohexyl-5-methylpyrazol-3-yl)-1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]urea
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-[3-hydroxy-2-(3-thienylmethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.300087
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7563696
• LogD (pH = 7.4): 2.7568674
• Log P: 2.7568743
• 摩尔折射率: 115.6327 cm^3
• 极化性: 39.569073 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: 3.86
• LOG S: -5.24
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7