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

• ChemBase编号: 532690
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C22H23F2N5O/c23-18-6-3-4-16(12-18)13-22(30)25-14-21-27-26-20-8-9-28(10-11-29(20)21)15-17-5-1-2-7-19(17)24/h1-7,12H,8-11,13-15H2,(H,25,30)
• InChIKey: WOHGLWPZVOUTHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.306622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31115595
• LogD (pH = 7.4): 1.439207
• Log P: 2.0600495
• 摩尔折射率: 111.7373 cm^3
• 极化性: 41.384155 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.45
• LOG S: -4.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6