3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 334027
• 分子式: C16H15FN4OS
• 平均质量: 330.3799032
• 单一同位素质量: 330.09506034
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H15FN4OS/c17-15-14(20-12-7-3-4-8-21(12)15)16(22)18-9-13-19-10-5-1-2-6-11(10)23-13/h3-4,7-8H,1-2,5-6,9H2,(H,18,22)
• InChIKey: IFQXDXURBSXYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.344043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.165739
• LogD (pH = 7.4): 2.1661742
• Log P: 2.1662242
• 摩尔折射率: 85.8549 cm^3
• 极化性: 31.575071 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.16
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3