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

• ChemBase编号: 762222
• 分子式: C24H25FN6O
• 平均质量: 432.4933032
• 单一同位素质量: 432.20738767
• SMILES: n12c(nnc1CCN(Cc1[nH]c3c(c1)cccc3)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25FN6O/c25-19-6-3-4-17(12-19)13-24(32)26-15-23-29-28-22-8-9-30(10-11-31(22)23)16-20-14-18-5-1-2-7-21(18)27-20/h1-7,12,14,27H,8-11,13,15-16H2,(H,26,32)
• InChIKey: GEEJLDPJPXHAEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.793118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.189149
• LogD (pH = 7.4): 1.4986768
• Log P: 1.9361107
• 摩尔折射率: 122.4849 cm^3
• 极化性: 46.874172 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.3
• LOG S: -4.9
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6