2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1,3-benzothiazole

• ChemBase编号: 386602
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(nc2c(s1)cccc2)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5S/c1-2-22-16(18-12-19-22)11-21-9-5-6-13(10-21)17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
• InChIKey: IINGCRVEJHKMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-1,3-benzothiazole
• 别名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1441104
• LogD (pH = 7.4): 2.5895412
• Log P: 2.7748578
• 摩尔折射率: 103.9074 cm^3
• 极化性: 36.50652 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.06
• LOG S: -3.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4