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

• ChemBase编号: 557050
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: c1(n2c(nn1)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C26H30N6O4/c1-17(2)24(28-26(34)19-5-3-4-11-27-19)25-30-29-22-10-12-31(13-14-32(22)25)23(33)9-7-18-6-8-20-21(15-18)36-16-35-20/h3-6,8,11,15,17,24H,7,9-10,12-14,16H2,1-2H3,(H,28,34)
• InChIKey: ALFMYYJHXSOUQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.286524
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8234128
• LogD (pH = 7.4): 1.8234749
• Log P: 1.8234808
• 摩尔折射率: 132.9621 cm^3
• 极化性: 50.632904 Å^3
• 极化表面积: 111.47 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: 0.83
• LOG S: -4.94
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 6