4-(3-chloro-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-4H-1,2,4-triazole

• ChemBase编号: 657824
• 分子式: C15H13ClN6O
• 平均质量: 328.75632
• 单一同位素质量: 328.08393675
• SMILES: C(=O)(c1c(cc(n2cnnc2)cc1)Cl)N1Cc2n(cnc2)CC1
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCn2c(C1)cnc2)n1cnnc1
• InChI: InChI=1S/C15H13ClN6O/c16-14-5-11(22-9-18-19-10-22)1-2-13(14)15(23)20-3-4-21-8-17-6-12(21)7-20/h1-2,5-6,8-10H,3-4,7H2
• InChIKey: ZSJBNHTZUAFFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-chloro-4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-1,2,4-triazole
• 别名: 7-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21708713
• LogD (pH = 7.4): 0.2243418
• Log P: 0.25615108
• 摩尔折射率: 98.2718 cm^3
• 极化性: 32.49891 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.75
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2