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

• ChemBase编号: 344283
• 分子式: C25H24F2N6OS
• 平均质量: 494.5594664
• 单一同位素质量: 494.17003686
• SMILES: c1(n2c(nn1)CCN(Cc1sc(nc1)c1ccccc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1)C)F
• InChI: InChI=1S/C25H24F2N6OS/c1-16(29-24(34)20-13-18(26)7-8-21(20)27)23-31-30-22-9-10-32(11-12-33(22)23)15-19-14-28-25(35-19)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,29,34)
• InChIKey: BVEYPAWZLWFWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-(1-{7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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: 12.59699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2218236
• LogD (pH = 7.4): 2.9442577
• Log P: 3.4646509
• 摩尔折射率: 142.2739 cm^3
• 极化性: 49.241364 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.43
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6