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

• ChemBase编号: 439710
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n12c(nnc1CCN(Cc1c(O)cccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C22H24FN5O2/c23-18-6-3-4-16(12-18)13-22(30)24-14-21-26-25-20-8-9-27(10-11-28(20)21)15-17-5-1-2-7-19(17)29/h1-7,12,29H,8-11,13-15H2,(H,24,30)
• InChIKey: ZFGXKCUXCDFINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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-(2-hydroxybenzyl)-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: 8.188041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4095558
• LogD (pH = 7.4): 0.25275084
• Log P: 0.88415766
• 摩尔折射率: 113.5018 cm^3
• 极化性: 42.308712 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -3.66
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6