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

• ChemBase编号: 379699
• 分子式: C27H28FN5O
• 平均质量: 457.5425232
• 单一同位素质量: 457.22778876
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H28FN5O/c28-23-10-8-20(9-11-23)18-27(34)29-14-12-25-30-31-26-13-15-32(16-17-33(25)26)19-22-6-3-5-21-4-1-2-7-24(21)22/h1-11H,12-19H2,(H,29,34)
• InChIKey: MDZXUUXNFSSHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{2-[7-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(1-naphthylmethyl)-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: 14.841885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6990289
• LogD (pH = 7.4): 2.4607344
• Log P: 3.143837
• 摩尔折射率: 132.6705 cm^3
• 极化性: 51.020588 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7