3-methyl-5-[4-(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: 684172
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H20N8/c1-13-22-18(24-23-13)14-3-5-15(6-4-14)26-10-8-21-19(26)17-11-16-12-20-7-2-9-27(16)25-17/h3-6,8,10-11,20H,2,7,9,12H2,1H3,(H,22,23,24)
• InChIKey: SUWXLMBJIOBVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[4-(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: 3-methyl-5-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-4H-1,2,4-triazole
• 别名: 2-{1-[4-(5-methyl-4H-1,2,4-triazol-3-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

• Acid pKa: 10.688814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0290763
• LogD (pH = 7.4): -0.4375039
• Log P: 0.9105831
• 摩尔折射率: 146.3746 cm^3
• 极化性: 40.550884 Å^3
• 极化表面积: 89.24 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: 2
• Log P: 0.1
• LOG S: -2.21
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 3