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

• ChemBase编号: 497535
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O2/c1-31-20-7-5-18(6-8-20)23(30)25-11-9-21-26-27-22-10-12-28(13-14-29(21)22)16-17-3-2-4-19(24)15-17/h2-8,15H,9-14,16H2,1H3,(H,25,30)
• InChIKey: CVKKKVZVQYJWCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42867333
• LogD (pH = 7.4): 1.3330787
• Log P: 2.0165236
• 摩尔折射率: 118.6321 cm^3
• 极化性: 44.004047 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6