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

• ChemBase编号: 546522
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCc3n(c(nn3)Cc3cnccc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-13-10-16(14(2)26-13)19(25)23-7-5-17-21-22-18(24(17)9-8-23)11-15-4-3-6-20-12-15/h3-4,6,10,12H,5,7-9,11H2,1-2H3
• InChIKey: KRMKLUOMYHHZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(2,5-dimethylfuran-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-(2,5-dimethylfuran-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-(2,5-dimethyl-3-furoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40106803
• LogD (pH = 7.4): 0.55572087
• Log P: 0.55822027
• 摩尔折射率: 99.486 cm^3
• 极化性: 36.21317 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.02
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3