3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 407600
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H26N6OS/c1-12-9-15(23(21-12)14-7-5-4-6-8-14)20-16(24)18-10-13-11-25-17(19-13)22(2)3/h9,11,14H,4-8,10H2,1-3H3,(H2,18,20,24)
• InChIKey: FCUGVGKCKDOELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.804993
• LogD (pH = 7.4): 2.805898
• Log P: 2.80591
• 摩尔折射率: 111.4575 cm^3
• 极化性: 37.381287 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.85
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5