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

• ChemBase编号: 319269
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n12c(nnc1CCN(CC2)CC(CC)C)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN5O/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/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H,22,27)
• InChIKey: AGTMKWUVEUFDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{[7-(2-methylbutyl)-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-(2-methylbutyl)-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-(2-methylbutyl)-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: 12.762465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1911778
• LogD (pH = 7.4): 0.4919853
• Log P: 1.8817463
• 摩尔折射率: 105.2535 cm^3
• 极化性: 39.469288 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: 1.54
• LOG S: -3.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6