1-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 831989
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1c(sc(c1C)C)C(NC(=O)Nc1c(nn(c1)CC)C)CC
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C15H23N5OS/c1-6-12(14-16-9(3)11(5)22-14)17-15(21)18-13-8-20(7-2)19-10(13)4/h8,12H,6-7H2,1-5H3,(H2,17,18,21)
• InChIKey: KEFWFPJTZLALIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.269522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.34134
• LogD (pH = 7.4): 2.3420098
• Log P: 2.3420749
• 摩尔折射率: 100.5516 cm^3
• 极化性: 33.127132 Å^3
• 极化表面积: 71.84 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: 3.31
• LOG S: -4.37
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5