2-(4-fluorophenyl)-N-{2-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide

• ChemBase编号: 424975
• 分子式: C25H30FN5O
• 平均质量: 435.5370032
• 单一同位素质量: 435.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C25H30FN5O/c26-22-10-8-21(9-11-22)19-25(32)27-14-12-23-28-29-24-13-16-30(17-18-31(23)24)15-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-19H2,(H,27,32)
• InChIKey: XXLLUHHJKUKYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{2-[7-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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: 14.828493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02528221
• LogD (pH = 7.4): 1.7175087
• Log P: 2.8875902
• 摩尔折射率: 125.5763 cm^3
• 极化性: 47.129578 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9