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

• ChemBase编号: 384358
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: n12c(nnc1CCN(Cc1cc3c(cc1)cccc3)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H24N6O/c31-24(21-7-3-4-11-25-21)26-16-23-28-27-22-10-12-29(13-14-30(22)23)17-18-8-9-19-5-1-2-6-20(19)15-18/h1-9,11,15H,10,12-14,16-17H2,(H,26,31)
• InChIKey: XQDKVVJHQBEJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-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-naphthylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49996537
• LogD (pH = 7.4): 1.2625936
• Log P: 1.952135
• 摩尔折射率: 121.1744 cm^3
• 极化性: 46.58612 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5