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

• ChemBase编号: 533910
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(C(=O)N2CCN(c3nc4c(s3)cccc4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-3-8-24-13-15(14(2)21-24)18(25)22-9-11-23(12-10-22)19-20-16-6-4-5-7-17(16)26-19/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: UIUJBRZRTCXYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-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): 3.271928
• LogD (pH = 7.4): 3.2725072
• Log P: 3.2725146
• 摩尔折射率: 114.7899 cm^3
• 极化性: 39.833675 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: 1.85
• LOG S: -3.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4