3-({7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase编号: 485605
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n12c(nnc1CCN(Cc1nc(oc1)C)CC2)Cc1cnccc1
• Canonical SMILES: Cc1occ(n1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C17H20N6O/c1-13-19-15(12-24-13)11-22-6-4-16-20-21-17(23(16)8-7-22)9-14-3-2-5-18-10-14/h2-3,5,10,12H,4,6-9,11H2,1H3
• InChIKey: PVVAPZMXXNFEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC传统名: 3-({7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4853804
• LogD (pH = 7.4): -0.26060382
• Log P: -0.19131555
• 摩尔折射率: 90.972 cm^3
• 极化性: 33.918167 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: -0.69
• LOG S: 0.02
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4