N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 658022
• 分子式: C17H13FN6OS
• 平均质量: 368.3881232
• 单一同位素质量: 368.08555829
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NC(c1sc(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C17H13FN6OS/c18-14-13(20-11-8-4-5-9-24(11)14)15(25)21-12(10-6-2-1-3-7-10)16-22-23-17(19)26-16/h1-9,12H,(H2,19,23)(H,21,25)
• InChIKey: KELNKPWPFJYCPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.408086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6155456
• LogD (pH = 7.4): 1.6155826
• Log P: 1.6156213
• 摩尔折射率: 97.5128 cm^3
• 极化性: 34.970776 Å^3
• 极化表面积: 98.2 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: 2
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 4