2-(4-fluorophenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 595490
• 分子式: C18H14FN5OS
• 平均质量: 367.4000632
• 单一同位素质量: 367.09030931
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1c(nns1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1snnc1C
• InChI: InChI=1S/C18H14FN5OS/c1-11-16(26-23-22-11)8-20-18(25)13-4-7-17-21-15(10-24(17)9-13)12-2-5-14(19)6-3-12/h2-7,9-10H,8H2,1H3,(H,20,25)
• InChIKey: UFZNVQNPDKAOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9387865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3953238
• LogD (pH = 7.4): 2.5835977
• Log P: 2.5866637
• 摩尔折射率: 98.1783 cm^3
• 极化性: 36.871723 Å^3
• 极化表面积: 72.18 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: 2.91
• LOG S: -4.36
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4