N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 333435
• 分子式: C19H17F2N5O2
• 平均质量: 385.3673864
• 单一同位素质量: 385.13503125
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C19H17F2N5O2/c20-13-6-7-15(14(21)10-13)28-19-12(4-3-8-22-19)11-23-18(27)17-25-24-16-5-1-2-9-26(16)17/h3-4,6-8,10H,1-2,5,9,11H2,(H,23,27)
• InChIKey: VVUVGDBPGWNMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.651602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2513206
• LogD (pH = 7.4): 2.2514434
• Log P: 2.251447
• 摩尔折射率: 98.9578 cm^3
• 极化性: 35.93718 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.56
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5