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

• ChemBase编号: 738431
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N8/c1-2-5-15(6-3-1)19-23-18(24-25-19)7-11-27-12-9-22-20(27)17-13-16-14-21-8-4-10-28(16)26-17/h1-3,5-6,9,12-13,21H,4,7-8,10-11,14H2,(H,23,24,25)
• InChIKey: LOPGVGJRVVIPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-phenyl-5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• 别名: 2-{1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-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: 10.322376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91911644
• LogD (pH = 7.4): 0.78454363
• Log P: 2.0393143
• 摩尔折射率: 140.476 cm^3
• 极化性: 41.626118 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.42
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 5