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

• ChemBase编号: 547219
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCc2c([nH]nc2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C19H23N5OS/c1-13-15(14(2)22-21-13)7-8-18(25)23-9-11-24(12-10-23)19-20-16-5-3-4-6-17(16)26-19/h3-6H,7-12H2,1-2H3,(H,21,22)
• InChIKey: SLQZDPKHFIVHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.889924
• LogD (pH = 7.4): 2.8937545
• Log P: 2.8938036
• 摩尔折射率: 104.1034 cm^3
• 极化性: 40.04392 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4