2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 737276
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(nc(c(c1C)CC(=O)N1CCN(c2nccs2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5OS/c1-15-18(16(2)25(22-15)17-6-4-3-5-7-17)14-19(26)23-9-11-24(12-10-23)20-21-8-13-27-20/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: NJOABCMHZCUZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(1,3-thiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7467928
• LogD (pH = 7.4): 2.7494028
• Log P: 2.7494361
• 摩尔折射率: 108.3144 cm^3
• 极化性: 40.95749 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4