N-(1-{7-[(2,5-dimethoxyphenyl)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: 329412
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)OC)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1cccnc1)C)OC
• InChI: InChI=1S/C23H28N6O3/c1-16(25-23(30)17-5-4-9-24-14-17)22-27-26-21-8-10-28(11-12-29(21)22)15-18-13-19(31-2)6-7-20(18)32-3/h4-7,9,13-14,16H,8,10-12,15H2,1-3H3,(H,25,30)
• InChIKey: OQXVMYOLRZOZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)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-(2,5-dimethoxybenzyl)-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: 13.791163
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0674434
• LogD (pH = 7.4): 0.5303909
• Log P: 0.8302295
• 摩尔折射率: 122.5165 cm^3
• 极化性: 45.966053 Å^3
• 极化表面积: 94.4 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: 1
• Log P: 0.84
• LOG S: -3.4
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5