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

• ChemBase编号: 393975
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CCc3n(c(nn3)Cc3cnccc3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1)C
• InChI: InChI=1S/C19H22N6O2/c1-3-15-18(13(2)27-23-15)19(26)24-8-6-16-21-22-17(25(16)10-9-24)11-14-5-4-7-20-12-14/h4-5,7,12H,3,6,8-11H2,1-2H3
• InChIKey: FZCUIMAVMVYSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-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-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-(pyridin-3-ylmethyl)-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): 0.25770572
• LogD (pH = 7.4): 0.41236538
• Log P: 0.41486484
• 摩尔折射率: 102.4833 cm^3
• 极化性: 37.19116 Å^3
• 极化表面积: 89.94 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: -0.75
• LOG S: -1.24
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4