3-benzyl-N-(6-methoxypyridin-3-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase编号: 332672
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n12c(nnc1CCN(C(=O)Nc1cnc(cc1)OC)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-28-19-8-7-16(14-21-19)22-20(27)25-10-9-17-23-24-18(26(17)12-11-25)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,22,27)
• InChIKey: OJKSQCOATWRNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-(6-methoxypyridin-3-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• IUPAC传统名: 3-benzyl-N-(6-methoxypyridin-3-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
• 别名: 3-benzyl-N-(6-methoxypyridin-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4312525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5087116
• LogD (pH = 7.4): 1.5091534
• Log P: 1.5091629
• 摩尔折射率: 107.9112 cm^3
• 极化性: 39.662014 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4