2-(4-fluorophenyl)-N-(2-{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)acetamide

• ChemBase编号: 849893
• 分子式: C26H27FN6OS
• 平均质量: 490.5955832
• 单一同位素质量: 490.19510873
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C26H27FN6OS/c27-21-8-6-19(7-9-21)16-25(34)28-12-10-23-30-31-24-11-13-32(14-15-33(23)24)18-22-17-29-26(35-22)20-4-2-1-3-5-20/h1-9,17H,10-16,18H2,(H,28,34)
• InChIKey: ZMSCXKUPLKJHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(2-{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)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(2-{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)acetamide
• 别名: 2-(4-fluorophenyl)-N-(2-{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)acetamide

理论计算性质

JChem

• Acid pKa: 14.562368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6584502
• LogD (pH = 7.4): 2.3971977
• Log P: 2.9703627
• 摩尔折射率: 146.3144 cm^3
• 极化性: 51.58264 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.1
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8