4-phenyl-2-{[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: 451175
• 分子式: C24H25N5S
• 平均质量: 415.5538
• 单一同位素质量: 415.18306683
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1scc(n1)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)17-24-25-21(18-30-24)20-9-5-2-6-10-20/h1-10,18H,11-17H2
• InChIKey: BHQAVKWTRYVOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-{[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: 4-phenyl-2-{[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-[(4-phenyl-1,3-thiazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4331708
• LogD (pH = 7.4): 3.895054
• Log P: 4.0895324
• 摩尔折射率: 122.4016 cm^3
• 极化性: 47.56961 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: -5.55
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6