5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,2,3-triazole

• ChemBase编号: 355464
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1[nH]nnc1)CC2
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C17H19N7O/c25-17(14-12-18-22-19-14)23-9-8-16-21-20-15(24(16)11-10-23)7-6-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,19,22)
• InChIKey: AARHQGOTFASBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-3H-1,2,3-triazole
• 别名: 3-(2-phenylethyl)-7-(1H-1,2,3-triazol-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 6.130821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43502495
• LogD (pH = 7.4): -0.60493404
• Log P: 0.5244025
• 摩尔折射率: 95.353 cm^3
• 极化性: 34.426964 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.84
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4