2,5-difluoro-N-{1-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase编号: 365690
• 分子式: C21H22F2N6O
• 平均质量: 412.4357864
• 单一同位素质量: 412.18231579
• SMILES: c1(n2c(nn1)CCN(Cc1cnccc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cccnc1)C)F
• InChI: InChI=1S/C21H22F2N6O/c1-14(25-21(30)17-11-16(22)4-5-18(17)23)20-27-26-19-6-8-28(9-10-29(19)20)13-15-3-2-7-24-12-15/h2-5,7,11-12,14H,6,8-10,13H2,1H3,(H,25,30)
• InChIKey: BHCIYRONLKGULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-{1-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC传统名: 2,5-difluoro-N-{1-[7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• 别名: 2,5-difluoro-N-{1-[7-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.596993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9910138
• LogD (pH = 7.4): 0.77152497
• Log P: 1.4309759
• 摩尔折射率: 110.0229 cm^3
• 极化性: 40.318768 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: 0.24
• LOG S: -4.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5