2-(3-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 716338
• 分子式: C13H11F3N6O2S
• 平均质量: 372.3256496
• 单一同位素质量: 372.06162928
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(c2n(nc(n2)C)CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1csc(n1)n1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C13H11F3N6O2S/c1-6-3-9(13(14,15)16)22(19-6)12-18-8(5-25-12)11-17-7(2)20-21(11)4-10(23)24/h3,5H,4H2,1-2H3,(H,23,24)
• InChIKey: NJBKLPRZMIHWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (3-methyl-5-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl}-1,2,4-triazol-1-yl)acetic acid
• 别名: (3-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-1H-1,2,4-triazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6321933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49494278
• LogD (pH = 7.4): -1.0025758
• Log P: 2.250102
• 摩尔折射率: 103.0602 cm^3
• 极化性: 29.963976 Å^3
• 极化表面积: 98.72 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.24
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5