4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 561928
• 分子式: C15H13F3N4S
• 平均质量: 338.3507296
• 单一同位素质量: 338.0813021
• SMILES: c1(c2nn(cc2)C)c(nc(s1)NCc1cc(c(c(c1)F)F)F)C
• Canonical SMILES: Cn1ccc(n1)c1sc(nc1C)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C15H13F3N4S/c1-8-14(12-3-4-22(2)21-12)23-15(20-8)19-7-9-5-10(16)13(18)11(17)6-9/h3-6H,7H2,1-2H3,(H,19,20)
• InChIKey: OKVCSAFJZHWUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-(1-methylpyrazol-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazol-2-amine
• 别名: 4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-N-(3,4,5-trifluorobenzyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.500478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5297184
• LogD (pH = 7.4): 3.5306458
• Log P: 3.5306578
• 摩尔折射率: 94.2385 cm^3
• 极化性: 31.074635 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.38
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4