3-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 486459
• 分子式: C15H19ClN6OS
• 平均质量: 366.86896
• 单一同位素质量: 366.10295794
• SMILES: n1c2n(c(c1Cl)CN1CC(c3n(c(=O)[nH]n3)CC)CCC1)ccs2
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C15H19ClN6OS/c1-2-21-13(18-19-14(21)23)10-4-3-5-20(8-10)9-11-12(16)17-15-22(11)6-7-24-15/h6-7,10H,2-5,8-9H2,1H3,(H,19,23)
• InChIKey: HJXTUXSDBWXBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.507264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1222409
• LogD (pH = 7.4): 1.9210576
• Log P: 1.95186
• 摩尔折射率: 106.1938 cm^3
• 极化性: 35.582317 Å^3
• 极化表面积: 65.24 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: 1.57
• LOG S: -3.22
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4