1-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-1H-1,2,3-benzotriazole

• ChemBase编号: 622180
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c1(c2n(c3cc4nnn(c4cc3)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cn1nnc2c1ccc(c2)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H18N8/c1-23-16-4-3-12(9-14(16)20-22-23)24-8-6-19-17(24)15-10-13-11-18-5-2-7-25(13)21-15/h3-4,6,8-10,18H,2,5,7,11H2,1H3
• InChIKey: XWZOHYNNKWJCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-1,2,3-benzotriazole
• 别名: 2-[1-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6444964
• LogD (pH = 7.4): -0.054443642
• Log P: 1.3933882
• 摩尔折射率: 136.8774 cm^3
• 极化性: 37.791546 Å^3
• 极化表面积: 78.38 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.09
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 2