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

• ChemBase编号: 334481
• 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(CC(c1ccccc1)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)CC(c1ccccc1)C
• InChI: InChI=1S/C25H30FN5O/c1-19(21-5-3-2-4-6-21)18-30-14-12-24-29-28-23(31(24)16-15-30)11-13-27-25(32)17-20-7-9-22(26)10-8-20/h2-10,19H,11-18H2,1H3,(H,27,32)
• InChIKey: FREKWMRLBGUJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{2-[7-(2-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-(2-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-(2-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: 14.7853775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3569409
• LogD (pH = 7.4): 1.2674032
• Log P: 2.8079944
• 摩尔折射率: 125.4469 cm^3
• 极化性: 47.12799 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8