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

• ChemBase编号: 817072
• 分子式: C23H23ClFN5O2
• 平均质量: 455.9124232
• 单一同位素质量: 455.1524309
• SMILES: n12c(nnc1CCN(C(=O)CCc1c(Cl)cccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C23H23ClFN5O2/c24-19-7-2-1-4-16(19)8-9-22(31)29-11-10-20-27-28-21(30(20)13-12-29)15-26-23(32)17-5-3-6-18(25)14-17/h1-7,14H,8-13,15H2,(H,26,32)
• InChIKey: VWKBKUHTNQKLII-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.3225005
• LogD (pH = 7.4): 2.3225558
• Log P: 2.3225565
• 摩尔折射率: 121.2558 cm^3
• 极化性: 45.092674 Å^3
• 极化表面积: 80.12 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: 1.49
• LOG S: -6.2
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6