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

• ChemBase编号: 469928
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H26FN5O3/c1-33-24(32)19-4-2-17(3-5-19)16-29-13-11-22-28-27-21(30(22)15-14-29)10-12-26-23(31)18-6-8-20(25)9-7-18/h2-9H,10-16H2,1H3,(H,26,31)
• InChIKey: BCCADOPURWPHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{2-[(4-fluorophenyl)formamido]ethyl}-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-[(4-fluorophenyl)formamido]ethyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• 别名: methyl 4-[(3-{2-[(4-fluorobenzoyl)amino]ethyl}-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: 14.761333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.299206
• LogD (pH = 7.4): 1.4663155
• Log P: 2.177672
• 摩尔折射率: 124.1942 cm^3
• 极化性: 45.93149 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: 1.34
• LOG S: -5.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7