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

• ChemBase编号: 517473
• 分子式: C24H25N5S
• 平均质量: 415.5538
• 单一同位素质量: 415.18306683
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C24H25N5S/c1-3-7-19(8-4-1)11-12-22-26-27-23-13-14-28(15-16-29(22)23)18-21-17-25-24(30-21)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2
• InChIKey: DECQJGNDNURWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-phenyl-5-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1,3-thiazole
• 别名: 3-(2-phenylethyl)-7-[(2-phenyl-1,3-thiazol-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7882539
• LogD (pH = 7.4): 3.5356
• Log P: 4.1405
• 摩尔折射率: 133.1961 cm^3
• 极化性: 46.885376 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.58
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6