N-(2-{7-[(3-ethoxy-4-hydroxyphenyl)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: 450698
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C23H28N6O3/c1-2-32-20-14-17(5-6-19(20)30)16-28-11-8-22-27-26-21(29(22)13-12-28)7-10-25-23(31)18-4-3-9-24-15-18/h3-6,9,14-15,30H,2,7-8,10-13,16H2,1H3,(H,25,31)
• InChIKey: ZGNXUVMOUGLRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-ethoxy-4-hydroxyphenyl)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-[(3-ethoxy-4-hydroxyphenyl)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-(3-ethoxy-4-hydroxybenzyl)-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: 9.920487
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6602232
• LogD (pH = 7.4): 0.09268267
• Log P: 0.70939195
• 摩尔折射率: 122.9883 cm^3
• 极化性: 45.898907 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.0
• LOG S: -4.26
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6