N-{[7-(2,5-difluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 366443
• 分子式: C20H18F2N6O2
• 平均质量: 412.3927264
• 单一同位素质量: 412.14593029
• SMILES: n12c(nnc1CCN(C(=O)c1c(ccc(c1)F)F)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1)F
• InChI: InChI=1S/C20H18F2N6O2/c21-14-1-2-16(22)15(11-14)20(30)27-8-5-17-25-26-18(28(17)10-9-27)12-24-19(29)13-3-6-23-7-4-13/h1-4,6-7,11H,5,8-10,12H2,(H,24,29)
• InChIKey: IJFVVWUYOTWHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,5-difluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[7-(2,5-difluorobenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• 别名: N-{[7-(2,5-difluorobenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.979014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21568808
• LogD (pH = 7.4): 0.21876782
• Log P: 0.21880735
• 摩尔折射率: 105.8581 cm^3
• 极化性: 38.212585 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -5.17
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4