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

• ChemBase编号: 381569
• 分子式: C20H20F2N6O
• 平均质量: 398.4092064
• 单一同位素质量: 398.16666573
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)F)F)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: Fc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2ccncc2)cc(c1)F
• InChI: InChI=1S/C20H20F2N6O/c21-16-9-14(10-17(22)11-16)13-27-6-3-18-25-26-19(28(18)8-7-27)12-24-20(29)15-1-4-23-5-2-15/h1-2,4-5,9-11H,3,6-8,12-13H2,(H,24,29)
• InChIKey: YHVFVVFWJOWRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-{[7-(3,5-difluorobenzyl)-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: 14.010132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4630346
• LogD (pH = 7.4): 0.28096554
• Log P: 0.8622117
• 摩尔折射率: 105.529 cm^3
• 极化性: 38.490948 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -3.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5