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

• ChemBase编号: 649965
• 分子式: C20H17N7OS
• 平均质量: 403.46028
• 单一同位素质量: 403.1215292
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H17N7OS/c1-13-24-27-11-16(22-20(27)29-13)9-21-19(28)18-12-26(25-23-18)10-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,11-12H,9-10H2,1H3,(H,21,28)
• InChIKey: OEGUSTGYSIOJRU-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.503046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9310958
• LogD (pH = 7.4): 2.9327557
• Log P: 2.9328077
• 摩尔折射率: 142.0665 cm^3
• 极化性: 41.9254 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.77
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5