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

• ChemBase编号: 400576
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2CCNC(=O)c1cccnc1)OC
• InChI: InChI=1S/C23H28N6O3/c1-31-19-5-6-20(32-2)18(14-19)16-28-11-8-22-27-26-21(29(22)13-12-28)7-10-25-23(30)17-4-3-9-24-15-17/h3-6,9,14-15H,7-8,10-13,16H2,1-2H3,(H,25,30)
• InChIKey: AGASZOGLHLHVPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4641099
• LogD (pH = 7.4): 0.1637638
• Log P: 0.49847803
• 摩尔折射率: 122.722 cm^3
• 极化性: 45.96726 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.55
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6