N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-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: 357060
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C24H28N6O3/c1-16(2)22(26-24(31)18-5-3-4-9-25-18)23-28-27-21-8-10-29(11-12-30(21)23)14-17-6-7-19-20(13-17)33-15-32-19/h3-7,9,13,16,22H,8,10-12,14-15H2,1-2H3,(H,26,31)
• InChIKey: CRXCOSTXDODVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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: 12.24353
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.27290082
• LogD (pH = 7.4): 1.4665728
• Log P: 2.042151
• 摩尔折射率: 123.9806 cm^3
• 极化性: 47.08511 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.77
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5