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

• ChemBase编号: 826592
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2n(c3cc(n4cnnc4)ccc3C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1cc2n(n1)CCCNC2)n1cnnc1
• InChI: InChI=1S/C19H20N8/c1-14-3-4-15(25-12-22-23-13-25)10-18(14)26-8-6-21-19(26)17-9-16-11-20-5-2-7-27(16)24-17/h3-4,6,8-10,12-13,20H,2,5,7,11H2,1H3
• InChIKey: MCFROOMVWGREJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,2,4-triazole
• 别名: 2-{1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-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): -1.7800014
• LogD (pH = 7.4): -0.19001864
• Log P: 1.2578099
• 摩尔折射率: 146.8671 cm^3
• 极化性: 40.554802 Å^3
• 极化表面积: 78.38 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.9
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 3