N-(2-{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}ethyl)pyridine-3-carboxamide

• ChemBase编号: 388298
• 分子式: C23H26N6O4
• 平均质量: 450.49034
• 单一同位素质量: 450.20155334
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3CCNC(=O)c2cccnc2)cc2c1OCO2
• InChI: InChI=1S/C23H26N6O4/c1-31-18-11-16(12-19-22(18)33-15-32-19)14-28-8-5-21-27-26-20(29(21)10-9-28)4-7-25-23(30)17-3-2-6-24-13-17/h2-3,6,11-13H,4-5,7-10,14-15H2,1H3,(H,25,30)
• InChIKey: VUCKBQJGNJQMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{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}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{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}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.986912
• LogD (pH = 7.4): -0.25463533
• Log P: 0.27938277
• 摩尔折射率: 122.0257 cm^3
• 极化性: 45.949715 Å^3
• 极化表面积: 103.63 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: 9
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.15
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6