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

• ChemBase编号: 334743
• 分子式: C17H16FN7OS
• 平均质量: 385.4186432
• 单一同位素质量: 385.11210739
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H16FN7OS/c1-11-22-25-9-13(20-17(25)27-11)6-7-19-16(26)15-10-24(23-21-15)8-12-4-2-3-5-14(12)18/h2-5,9-10H,6-8H2,1H3,(H,19,26)
• InChIKey: NMGFRDSGGSJXMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.319681
• LogD (pH = 7.4): 2.3229847
• Log P: 2.3230457
• 摩尔折射率: 130.5321 cm^3
• 极化性: 36.08509 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.44
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6