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

• ChemBase编号: 597295
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(=O)OC)cc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O3/c1-33-24(32)19-7-5-17(6-8-19)16-29-10-9-21-27-28-22(30(21)12-11-29)15-26-23(31)14-18-3-2-4-20(25)13-18/h2-8,13H,9-12,14-16H2,1H3,(H,26,31)
• InChIKey: FMNNFRAWUFFPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{[2-(3-fluorophenyl)acetamido]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-{[2-(3-fluorophenyl)acetamido]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-fluorophenyl)acetyl]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: 12.531453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5514796
• LogD (pH = 7.4): 1.2134464
• Log P: 1.9208245
• 摩尔折射率: 123.5462 cm^3
• 极化性: 46.140385 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7