N-[(2,6-difluorophenyl)methyl]-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine

• ChemBase编号: 514337
• 分子式: C15H14F2N4S
• 平均质量: 320.3602664
• 单一同位素质量: 320.09072391
• SMILES: c1(c2nn(cc2)C)c(nc(s1)NCc1c(F)cccc1F)C
• Canonical SMILES: Cn1ccc(n1)c1sc(nc1C)NCc1c(F)cccc1F
• InChI: InChI=1S/C15H14F2N4S/c1-9-14(13-6-7-21(2)20-13)22-15(19-9)18-8-10-11(16)4-3-5-12(10)17/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: NPEQCWSKVOWVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
• 别名: N-(2,6-difluorobenzyl)-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.28911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3870187
• LogD (pH = 7.4): 3.3879437
• Log P: 3.3879557
• 摩尔折射率: 94.0221 cm^3
• 极化性: 31.320097 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: -5.84
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4