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

• ChemBase编号: 432881
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(=O)OC)cc1)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H24FN5O3/c1-32-23(31)17-7-5-16(6-8-17)15-28-10-9-20-26-27-21(29(20)12-11-28)14-25-22(30)18-3-2-4-19(24)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,25,30)
• InChIKey: KWOGATRQHBJFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{[(3-fluorophenyl)formamido]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{[(3-fluorophenyl)formamido]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• 别名: methyl 4-[(3-{[(3-fluorobenzoyl)amino]methyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.168791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53164464
• LogD (pH = 7.4): 1.2332857
• Log P: 1.9406592
• 摩尔折射率: 119.4948 cm^3
• 极化性: 44.09823 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.9
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6