N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 607553
• 分子式: C18H19N7OS
• 平均质量: 381.45476
• 单一同位素质量: 381.13717926
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nnn(c1)CCCc1ccccc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H19N7OS/c1-13-22-25-11-15(20-18(25)27-13)10-19-17(26)16-12-24(23-21-16)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,19,26)
• InChIKey: DFTIYEHTQBMNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.51232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.674847
• LogD (pH = 7.4): 2.6765094
• Log P: 2.6765609
• 摩尔折射率: 134.9723 cm^3
• 极化性: 38.08868 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.9
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 7