1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 463703
• 分子式: C14H17F3N6OS
• 平均质量: 374.3845896
• 单一同位素质量: 374.11366485
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(c2sc(nn2)C(F)(F)F)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6OS/c1-3-9-8(2)10(19-18-9)11(24)22-4-6-23(7-5-22)13-21-20-12(25-13)14(15,16)17/h3-7H2,1-2H3,(H,18,19)
• InChIKey: PDWGZZWHGSEDHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7021475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2935665
• LogD (pH = 7.4): 2.2936575
• Log P: 2.29368
• 摩尔折射率: 89.5583 cm^3
• 极化性: 31.093061 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -5.61
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2