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

• ChemBase编号: 412984
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H16FN3OS/c18-16-15(20-14-7-3-4-8-21(14)16)17(22)19-9-11-10-23-13-6-2-1-5-12(11)13/h3-4,7-8,10H,1-2,5-6,9H2,(H,19,22)
• InChIKey: HZKOUHSGBZETRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.504082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.340717
• LogD (pH = 7.4): 3.3407598
• Log P: 3.340791
• 摩尔折射率: 88.8491 cm^3
• 极化性: 32.40293 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.79
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3