1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 864904
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H26N6OS/c1-17(2,3)13-9-14(22(4)21-13)20-15(24)18-10-12-11-25-16(19-12)23-7-5-6-8-23/h9,11H,5-8,10H2,1-4H3,(H2,18,20,24)
• InChIKey: FRKJCRVJZFTVEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.311717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.211315
• LogD (pH = 7.4): 3.2119646
• Log P: 3.2119734
• 摩尔折射率: 111.6867 cm^3
• 极化性: 37.38066 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: 1.72
• LOG S: -3.31
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5