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

• ChemBase编号: 490826
• 分子式: C21H22F2N6O
• 平均质量: 412.4357864
• 单一同位素质量: 412.18231579
• SMILES: c1(n2c(nn1)CCN(Cc1c(F)cccc1F)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1c(F)cccc1F)NC(=O)c1cccnc1
• InChI: InChI=1S/C21H22F2N6O/c1-14(25-21(30)15-4-3-8-24-12-15)20-27-26-19-7-9-28(10-11-29(19)20)13-16-17(22)5-2-6-18(16)23/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,25,30)
• InChIKey: DKAMZZGTLSLPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71432483
• LogD (pH = 7.4): 0.9834008
• Log P: 1.4309759
• 摩尔折射率: 110.0229 cm^3
• 极化性: 40.31863 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: 1.12
• LOG S: -4.07
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5