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

• ChemBase编号: 493127
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H20N6OS/c1-17(2,3)14-21-22-16(25-14)20-15(24)18-11-12-6-4-7-13(10-12)23-9-5-8-19-23/h4-10H,11H2,1-3H3,(H2,18,20,22,24)
• InChIKey: QULUEBBTYCRINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.328487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2932117
• LogD (pH = 7.4): 3.2927887
• Log P: 3.2932756
• 摩尔折射率: 100.4163 cm^3
• 极化性: 37.23613 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.65
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5