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

• ChemBase编号: 656585
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n12c(nnc1CCN(Cc1n(c3nccs3)ccc1)CC2)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1CCN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H22N6OS/c1-3-14(23(7-1)18-19-6-12-26-18)13-22-8-5-16-20-21-17(24(16)10-9-22)15-4-2-11-25-15/h1,3,6-7,12,15H,2,4-5,8-11,13H2
• InChIKey: AZWNEHBQZDYQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC传统名: 2-(2-{[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrrol-1-yl)-1,3-thiazole
• 别名: 3-(tetrahydro-2-furanyl)-7-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-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): -0.2703997
• LogD (pH = 7.4): 1.3642435
• Log P: 1.7137839
• 摩尔折射率: 111.8304 cm^3
• 极化性: 38.148746 Å^3
• 极化表面积: 61.0 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: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.42
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4