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

• ChemBase编号: 679699
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(C(=O)N2CCN(c3nsc4c3cccc4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)c1nsc2c1cccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-3-8-24-13-16(14(2)20-24)19(25)23-11-9-22(10-12-23)18-15-6-4-5-7-17(15)26-21-18/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: FFZZMLWWRNCGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• IUPAC传统名: 3-[4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• 别名: 3-{4-[(3-methyl-1-propyl-1H-pyrazol-4-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): 3.1069233
• LogD (pH = 7.4): 3.1076827
• Log P: 3.1076925
• 摩尔折射率: 116.7347 cm^3
• 极化性: 39.83543 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: 1.83
• LOG S: -3.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4