N-({7-[(3-phenoxyphenyl)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: 428912
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H26N6O2/c33-26(23-11-4-5-13-27-23)28-18-25-30-29-24-12-14-31(15-16-32(24)25)19-20-7-6-10-22(17-20)34-21-8-2-1-3-9-21/h1-11,13,17H,12,14-16,18-19H2,(H,28,33)
• InChIKey: VLKGRDUKZZESOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-phenoxyphenyl)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-[(3-phenoxyphenyl)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-(3-phenoxybenzyl)-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): 0.037513446
• LogD (pH = 7.4): 1.7965189
• Log P: 2.4629452
• 摩尔折射率: 130.965 cm^3
• 极化性: 49.401936 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: 2.97
• LOG S: -5.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7