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

• ChemBase编号: 614198
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCn1cnnc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCn1cnnc1
• InChI: InChI=1S/C14H18N8/c1-2-15-9-12-8-13(19-22(12)4-1)14-16-3-5-21(14)7-6-20-10-17-18-11-20/h3,5,8,10-11,15H,1-2,4,6-7,9H2
• InChIKey: APCUXJMCYSZKBE-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8552346
• LogD (pH = 7.4): -2.2191288
• Log P: -0.7698075
• 摩尔折射率: 105.7211 cm^3
• 极化性: 31.370811 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.99
• LOG S: 0.02
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4