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

• ChemBase编号: 752304
• 分子式: C13H16ClF3N6S
• 平均质量: 380.8195496
• 单一同位素质量: 380.07977788
• SMILES: c1(sc(nn1)N1CCN(Cc2c(n(nc2C)C)Cl)CC1)C(F)(F)F
• Canonical SMILES: Cc1nn(c(c1CN1CCN(CC1)c1nnc(s1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C13H16ClF3N6S/c1-8-9(10(14)21(2)20-8)7-22-3-5-23(6-4-22)12-19-18-11(24-12)13(15,16)17/h3-7H2,1-2H3
• InChIKey: VRPRICDRDAXTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8467978
• LogD (pH = 7.4): 2.2376952
• Log P: 2.2458575
• 摩尔折射率: 99.7055 cm^3
• 极化性: 31.650011 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.63
• LOG S: -2.36
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3