1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 677880
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)Cc1csc(n1)C)n1cccn1
• InChI: InChI=1S/C16H23N5OS/c1-3-15(21-6-4-5-17-21)16(22)20-9-7-19(8-10-20)11-14-12-23-13(2)18-14/h4-6,12,15H,3,7-11H2,1-2H3
• InChIKey: ATQBDBGQISOCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84686923
• LogD (pH = 7.4): 1.0425442
• Log P: 1.0457075
• 摩尔折射率: 101.4691 cm^3
• 极化性: 34.86536 Å^3
• 极化表面积: 54.26 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: 1.01
• LOG S: -2.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5