1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 444468
• 分子式: C16H24ClN5S
• 平均质量: 353.91326
• 单一同位素质量: 353.14409447
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)Cc1csc(n1)C)Cl)C
• InChI: InChI=1S/C16H24ClN5S/c1-4-15-14(16(17)20(3)19-15)10-22-7-5-21(6-8-22)9-13-11-23-12(2)18-13/h11H,4-10H2,1-3H3
• InChIKey: URCUYUNYURVMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7295047
• LogD (pH = 7.4): 1.8539059
• Log P: 1.9283861
• 摩尔折射率: 107.318 cm^3
• 极化性: 36.92156 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.17
• LOG S: -1.77
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5