N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)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: 412381
• 分子式: C22H24N6O4
• 平均质量: 436.46376
• 单一同位素质量: 436.18590328
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3CNC(=O)c2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C22H24N6O4/c1-30-17-10-15(11-18-21(17)32-14-31-18)13-27-7-5-19-25-26-20(28(19)9-8-27)12-24-22(29)16-4-2-3-6-23-16/h2-4,6,10-11H,5,7-9,12-14H2,1H3,(H,24,29)
• InChIKey: RQJASVFSQADWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)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-[(7-methoxy-2H-1,3-benzodioxol-5-yl)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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8301333
• LogD (pH = 7.4): -0.10366023
• Log P: 0.42822036
• 摩尔折射率: 116.9543 cm^3
• 极化性: 44.120483 Å^3
• 极化表面积: 103.63 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: 9
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.9
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 5