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

• ChemBase编号: 584930
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n12c(nnc1CCN(Cc1c(OCC)cccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)nnc2CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O2/c1-2-30-19-9-4-3-7-17(19)16-27-12-10-20-25-26-21(28(20)14-13-27)15-24-22(29)18-8-5-6-11-23-18/h3-9,11H,2,10,12-16H2,1H3,(H,24,29)
• InChIKey: XUHAJHJGPQJMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0375619
• LogD (pH = 7.4): 0.6730886
• Log P: 1.1617949
• 摩尔折射率: 115.936 cm^3
• 极化性: 43.441765 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.75
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5