2-(3-fluorophenyl)-N-({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}methyl)acetamide

• ChemBase编号: 606095
• 分子式: C25H25FN6OS
• 平均质量: 476.5690032
• 单一同位素质量: 476.17945867
• SMILES: n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H25FN6OS/c26-20-8-4-5-18(13-20)14-24(33)27-16-23-30-29-22-9-10-31(11-12-32(22)23)17-21-15-28-25(34-21)19-6-2-1-3-7-19/h1-8,13,15H,9-12,14,16-17H2,(H,27,33)
• InChIKey: AQSAYNHZXJNREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({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}methyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-({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}methyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-({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}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.453149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45111138
• LogD (pH = 7.4): 2.1832008
• Log P: 2.73335
• 摩尔折射率: 141.615 cm^3
• 极化性: 49.743855 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7