1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 610686
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCCn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H25N5OS/c1-15-14-16(2)25(22-15)9-5-8-19(26)23-10-12-24(13-11-23)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,14H,5,8-13H2,1-2H3
• InChIKey: WJCFLZHLVYBERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: 2-{4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9353056
• LogD (pH = 7.4): 2.9387755
• Log P: 2.93882
• 摩尔折射率: 118.9498 cm^3
• 极化性: 41.88597 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5