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

• ChemBase编号: 454984
• 分子式: C22H32FN5O
• 平均质量: 401.5207832
• 单一同位素质量: 401.25908889
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C22H32FN5O/c1-3-17(4-2)16-27-12-10-21-26-25-20(28(21)14-13-27)9-11-24-22(29)15-18-5-7-19(23)8-6-18/h5-8,17H,3-4,9-16H2,1-2H3,(H,24,29)
• InChIKey: DFPRGAFHBJJCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2-ethylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-{2-[7-(2-ethylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• 别名: N-{2-[7-(2-ethylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.764425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63785124
• LogD (pH = 7.4): 0.9555498
• Log P: 2.5633278
• 摩尔折射率: 114.5539 cm^3
• 极化性: 43.144825 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: 1.76
• LOG S: -4.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7