2-(4-fluorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 666069
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C20H17FN6O/c21-15-6-3-13(4-7-15)16-12-26-11-14(5-8-17(26)23-16)20(28)22-10-19-25-24-18-2-1-9-27(18)19/h3-8,11-12H,1-2,9-10H2,(H,22,28)
• InChIKey: FJCRHPMROVXNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.08319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1106502
• LogD (pH = 7.4): 1.2990396
• Log P: 1.3021051
• 摩尔折射率: 104.2354 cm^3
• 极化性: 38.74095 Å^3
• 极化表面积: 77.11 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: 1.23
• LOG S: -3.0
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4