3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-(2-hydroxyethyl)-1-(thiophen-2-ylmethyl)urea

• ChemBase编号: 373497
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1c(C)nn(c1C)CCC)Cc1cccs1
• InChI: InChI=1S/C16H24N4O2S/c1-4-7-20-13(3)15(12(2)18-20)17-16(22)19(8-9-21)11-14-6-5-10-23-14/h5-6,10,21H,4,7-9,11H2,1-3H3,(H,17,22)
• InChIKey: ANZUHMCIANSBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.279677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9094528
• LogD (pH = 7.4): 1.9100741
• Log P: 1.9101372
• 摩尔折射率: 105.1031 cm^3
• 极化性: 34.70853 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.29
• LOG S: -3.61
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7