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

• ChemBase编号: 525429
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2n(c3cc(C4=NCCN4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1c1cccc(c1)C1=NCCN1
• InChI: InChI=1S/C19H21N7/c1-3-14(18-21-6-7-22-18)11-15(4-1)25-10-8-23-19(25)17-12-16-13-20-5-2-9-26(16)24-17/h1,3-4,8,10-12,20H,2,5-7,9,13H2,(H,21,22)
• InChIKey: CTWLIKWOMGJCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[3-(4,5-dihydro-1H-imidazol-2-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: 2
• LogD (pH = 5.5): -4.2464275
• LogD (pH = 7.4): -2.2402475
• Log P: 1.1919047
• 摩尔折射率: 132.6212 cm^3
• 极化性: 39.234364 Å^3
• 极化表面积: 72.06 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: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 3