4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 694457
• 分子式: C12H13F3N6O2S
• 平均质量: 362.3308296
• 单一同位素质量: 362.07727935
• SMILES: c1(sc(nn1)N1CCN(Cc2c(n[nH]c2)C(=O)O)CC1)C(F)(F)F
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N6O2S/c13-12(14,15)10-18-19-11(24-10)21-3-1-20(2-4-21)6-7-5-16-17-8(7)9(22)23/h5H,1-4,6H2,(H,16,17)(H,22,23)
• InChIKey: NUXPMHXEETWOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8319898
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9235651
• LogD (pH = 7.4): -1.6366236
• Log P: -0.8816081
• 摩尔折射率: 81.9763 cm^3
• 极化性: 28.724289 Å^3
• 极化表面积: 98.24 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: 2
• Log P: -0.08
• LOG S: -3.08
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4