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

• ChemBase编号: 439144
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCc2nc([nH]n2)C)CC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H20N6OS/c1-12-18-15(21-20-12)6-7-16(24)22-8-10-23(11-9-22)17-19-13-4-2-3-5-14(13)25-17/h2-5H,6-11H2,1H3,(H,18,20,21)
• InChIKey: SHTVVZLHBISQGW-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-{4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4353318
• LogD (pH = 7.4): 2.428805
• Log P: 2.4365826
• 摩尔折射率: 97.5861 cm^3
• 极化性: 37.413136 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.54
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4