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

• ChemBase编号: 661243
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n12c(nnc1CCN(c1c(c(ncc1)OC)C#N)CC2)CNC(=O)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCc2n(CC1)c(nn2)CNC(=O)C
• InChI: InChI=1S/C16H19N7O2/c1-11(24)19-10-15-21-20-14-4-6-22(7-8-23(14)15)13-3-5-18-16(25-2)12(13)9-17/h3,5H,4,6-8,10H2,1-2H3,(H,19,24)
• InChIKey: CTJBNTKPPPPSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-cyano-2-methoxypyridin-4-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[7-(3-cyano-2-methoxypyridin-4-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• 别名: N-{[7-(3-cyano-2-methoxypyridin-4-yl)-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: 12.341476
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.82012343
• LogD (pH = 7.4): -0.8178703
• Log P: -0.81783706
• 摩尔折射率: 92.8099 cm^3
• 极化性: 33.744576 Å^3
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.91
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 4