1-(2-methoxyethyl)-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 508965
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(nn1C(C)C)C)Cc1cscc1
• InChI: InChI=1S/C16H24N4O2S/c1-12(2)20-15(9-13(3)18-20)17-16(21)19(6-7-22-4)10-14-5-8-23-11-14/h5,8-9,11-12H,6-7,10H2,1-4H3,(H,17,21)
• InChIKey: QTBJZQXKJCHWGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.182034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2040997
• LogD (pH = 7.4): 2.2045994
• Log P: 2.2046065
• 摩尔折射率: 104.0686 cm^3
• 极化性: 34.852837 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.39
• LOG S: -3.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7