2-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 684997
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-3-6-14-13-16(22(2)21-14)18(25)23-9-11-24(12-10-23)19-20-15-7-4-5-8-17(15)26-19/h4-5,7-8,13H,3,6,9-12H2,1-2H3
• InChIKey: WDBZAQQKLNFWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-{4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): 3.457748
• LogD (pH = 7.4): 3.458283
• Log P: 3.4582899
• 摩尔折射率: 114.6227 cm^3
• 极化性: 39.83492 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: 1.23
• LOG S: -2.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4