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-2-carboxamide

• ChemBase编号: 605539
• 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)c1ncccc1
• Canonical SMILES: Fc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2ccccn2)cc(c1)F
• InChI: InChI=1S/C20H20F2N6O/c21-15-9-14(10-16(22)11-15)13-27-6-4-18-25-26-19(28(18)8-7-27)12-24-20(29)17-3-1-2-5-23-17/h1-3,5,9-11H,4,6-8,12-13H2,(H,24,29)
• InChIKey: DXIADHRXMGYPPE-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-2-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-2-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}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0741378
• LogD (pH = 7.4): 0.6668545
• Log P: 1.248062
• 摩尔折射率: 105.157 cm^3
• 极化性: 38.496265 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: 1.16
• LOG S: -4.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5