3-cyclopropyl-1-phenyl-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 377132
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c2n3c(nn2)CCCCC3)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1nnc2n1CCCCC2)C1CC1
• InChI: InChI=1S/C18H20N6/c1-3-7-14(8-4-1)24-17(19-16(22-24)13-10-11-13)18-21-20-15-9-5-2-6-12-23(15)18/h1,3-4,7-8,13H,2,5-6,9-12H2
• InChIKey: IGZVJZFQOVRRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-phenyl-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-phenyl-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1,2,4-triazole
• 别名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2250407
• LogD (pH = 7.4): 3.225171
• Log P: 3.2251728
• 摩尔折射率: 115.2901 cm^3
• 极化性: 35.097687 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.92
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3