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

• ChemBase编号: 461312
• 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(c2nsc3c2cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1nsc2c1cccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-3-6-14-13-16(22(2)20-14)19(25)24-11-9-23(10-12-24)18-15-7-4-5-8-17(15)26-21-18/h4-5,7-8,13H,3,6,9-12H2,1-2H3
• InChIKey: YGQLDZQIHRZSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• IUPAC传统名: 3-[4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• 别名: 3-{4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}-1,2-benzisothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2927434
• LogD (pH = 7.4): 3.2934587
• Log P: 3.2934678
• 摩尔折射率: 116.5675 cm^3
• 极化性: 39.836674 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: 1.21
• LOG S: -2.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4