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

• ChemBase编号: 721183
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c1(c2n(c3c4nn(nc4ccc3)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cn1nc2c(n1)c(ccc2)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H18N8/c1-23-20-13-4-2-5-15(16(13)22-23)24-9-7-19-17(24)14-10-12-11-18-6-3-8-25(12)21-14/h2,4-5,7,9-10,18H,3,6,8,11H2,1H3
• InChIKey: WVUXCELMKOVCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-2H-1,2,3-benzotriazole
• IUPAC传统名: 2-methyl-4-(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-(2-methyl-2H-1,2,3-benzotriazol-4-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): -1.581113
• LogD (pH = 7.4): 0.0072225975
• Log P: 1.455013
• 摩尔折射率: 137.1995 cm^3
• 极化性: 37.797882 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: 1.05
• LOG S: -1.53
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 2