1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 337717
• 分子式: C17H17F3N6S
• 平均质量: 394.4172896
• 单一同位素质量: 394.11875023
• SMILES: c1(sc(nn1)N1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)Cc1c[nH]nc1c1ccccc1)(F)F
• InChI: InChI=1S/C17H17F3N6S/c18-17(19,20)15-23-24-16(27-15)26-8-6-25(7-9-26)11-13-10-21-22-14(13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,21,22)
• InChIKey: ZBTCPJXRQDHCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

理论计算性质

JChem

• Acid pKa: 14.475441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3931313
• LogD (pH = 7.4): 3.6089876
• Log P: 3.7048316
• 摩尔折射率: 99.8563 cm^3
• 极化性: 36.8071 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.35
• LOG S: -3.07
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5