3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 417246
• 分子式: C13H17F3N6OS
• 平均质量: 362.3738896
• 单一同位素质量: 362.11366485
• SMILES: c1(sc(nn1)NC(=O)NCc1c(n(nc1C)C(C)C)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C13H17F3N6OS/c1-6(2)22-8(4)9(7(3)21-22)5-17-11(23)18-12-20-19-10(24-12)13(14,15)16/h6H,5H2,1-4H3,(H2,17,18,20,23)
• InChIKey: BBPAVRMNJRBUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 3-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.205347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0705962
• LogD (pH = 7.4): 2.0717554
• Log P: 2.072424
• 摩尔折射率: 97.1744 cm^3
• 极化性: 30.0959 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: 2.2
• LOG S: -3.72
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4