3-fluoro-N-({7-[4-(thiophen-2-yl)butanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 349493
• 分子式: C22H24FN5O2S
• 平均质量: 441.5216632
• 单一同位素质量: 441.16347425
• SMILES: n12c(nnc1CCN(C(=O)CCCc1sccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C22H24FN5O2S/c23-17-5-1-4-16(14-17)22(30)24-15-20-26-25-19-9-10-27(11-12-28(19)20)21(29)8-2-6-18-7-3-13-31-18/h1,3-5,7,13-14H,2,6,8-12,15H2,(H,24,30)
• InChIKey: JHAHYLHZJCIVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({7-[4-(thiophen-2-yl)butanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({7-[4-(thiophen-2-yl)butanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: 3-fluoro-N-({7-[4-(2-thienyl)butanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.137266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0759058
• LogD (pH = 7.4): 2.075961
• Log P: 2.0759618
• 摩尔折射率: 118.0959 cm^3
• 极化性: 43.72864 Å^3
• 极化表面积: 80.12 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: 1.03
• LOG S: -6.07
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7