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

• ChemBase编号: 521308
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n12c(nnc1CCN(C/C(=C/C)/C)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F)\C
• InChI: InChI=1S/C20H26FN5O/c1-3-15(2)14-25-8-7-18-23-24-19(26(18)10-9-25)13-22-20(27)12-16-5-4-6-17(21)11-16/h3-6,11H,7-10,12-14H2,1-2H3,(H,22,27)/b15-3+
• InChIKey: RUMDKCVAIUERQQ-CRKCGEKBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.732925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7726941
• LogD (pH = 7.4): 0.9691164
• Log P: 1.5541205
• 摩尔折射率: 106.0265 cm^3
• 极化性: 39.224426 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6