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

• ChemBase编号: 459011
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-13(2)16-11-15(23-27-16)19(26)24-7-5-17-21-22-18(25(17)9-8-24)10-14-4-3-6-20-12-14/h3-4,6,11-13H,5,7-10H2,1-2H3
• InChIKey: GFYLEMUESMMWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[5-(propan-2-yl)-1,2-oxazole-3-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-(5-isopropyl-1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-[(5-isopropyl-3-isoxazolyl)carbonyl]-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): 0.6991522
• LogD (pH = 7.4): 0.853805
• Log P: 0.8563044
• 摩尔折射率: 101.8885 cm^3
• 极化性: 37.27109 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: -0.87
• LOG S: -1.14
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4