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

• ChemBase编号: 379376
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n12c(nnc1CCN(CC2)Cc1ncccc1)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O2/c1-29-18-8-3-2-7-17(18)21(28)23-14-20-25-24-19-9-11-26(12-13-27(19)20)15-16-6-4-5-10-22-16/h2-8,10H,9,11-15H2,1H3,(H,23,28)
• InChIKey: RJVGNMJTRKHRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5711662
• LogD (pH = 7.4): 0.09884287
• Log P: 0.50060844
• 摩尔折射率: 111.0372 cm^3
• 极化性: 41.59883 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.55
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5