1-[(diethylcarbamoyl)methyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 473712
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1nc2n(c1)ccs2)CC
• InChI: InChI=1S/C16H21N7O2S/c1-3-21(4-2)14(24)11-23-10-13(19-20-23)15(25)17-6-5-12-9-22-7-8-26-16(22)18-12/h7-10H,3-6,11H2,1-2H3,(H,17,25)
• InChIKey: KIYZEMUBQYXRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15588485
• LogD (pH = 7.4): 0.17509843
• Log P: 0.17536813
• 摩尔折射率: 120.3631 cm^3
• 极化性: 36.407017 Å^3
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.06
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 6