3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase编号: 479009
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NCCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C18H23N7OS/c1-4-13-14(5-2)24-25(3)16(13)23-18(26)21-10-7-12-11-27-17(22-12)15-19-8-6-9-20-15/h6,8-9,11H,4-5,7,10H2,1-3H3,(H2,21,23,26)
• InChIKey: ZFHILKVYPGRUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC传统名: 3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N'-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.864568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8346288
• LogD (pH = 7.4): 2.8350077
• Log P: 2.8350127
• 摩尔折射率: 137.5507 cm^3
• 极化性: 39.224937 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.36
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7