N-({7-[(2,4-dimethoxy-3-methylphenyl)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: 514880
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C23H28N6O3/c1-16-19(31-2)8-7-17(22(16)32-3)15-28-11-9-20-26-27-21(29(20)13-12-28)14-25-23(30)18-6-4-5-10-24-18/h4-8,10H,9,11-15H2,1-3H3,(H,25,30)
• InChIKey: XTTZXBNUSJTRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,4-dimethoxy-3-methylphenyl)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-[(2,4-dimethoxy-3-methylphenyl)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-(2,4-dimethoxy-3-methylbenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.91333354
• LogD (pH = 7.4): 0.75653505
• Log P: 1.160737
• 摩尔折射率: 122.6918 cm^3
• 极化性: 45.898327 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.98
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5