N-(1-{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: 495827
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OCC)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C
• InChI: InChI=1S/C23H28N6O3/c1-3-32-20-13-17(6-7-19(20)30)15-28-10-8-21-26-27-22(29(21)12-11-28)16(2)25-23(31)18-5-4-9-24-14-18/h4-7,9,13-14,16,30H,3,8,10-12,15H2,1-2H3,(H,25,31)
• InChIKey: VOGWMYRIUVWACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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-(1-{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-{1-[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: 9.919994
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2842338
• LogD (pH = 7.4): 0.45994005
• Log P: 1.0411434
• 摩尔折射率: 122.7828 cm^3
• 极化性: 45.897705 Å^3
• 极化表面积: 105.4 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: 2
• Log P: 0.55
• LOG S: -4.15
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5