1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 650725
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C17H25N5OS/c1-10-18-15-11(7-6-8-12(15)24-10)19-16(23)20-14-9-13(17(2,3)4)21-22(14)5/h9,11H,6-8H2,1-5H3,(H2,19,20,23)
• InChIKey: FYVAAPBAPDAWEB-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-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC传统名: 1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.297849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4074037
• LogD (pH = 7.4): 3.4103305
• Log P: 3.4103684
• 摩尔折射率: 106.8795 cm^3
• 极化性: 36.076008 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.38
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3