4-(2-methoxyethyl)-3-[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: 326228
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CCc2n(cnn2)CCOC)ccn1
• Canonical SMILES: COCCn1cnnc1CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N8O/c1-26-10-9-24-13-20-21-16(24)3-7-23-8-5-19-17(23)15-11-14-12-18-4-2-6-25(14)22-15/h5,8,11,13,18H,2-4,6-7,9-10,12H2,1H3
• InChIKey: AURWJHGLTPMOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-3-[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-methoxyethyl)-3-[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-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.671384
• LogD (pH = 7.4): -2.0332143
• Log P: -0.5838516
• 摩尔折射率: 121.3146 cm^3
• 极化性: 37.5168 Å^3
• 极化表面积: 87.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.73
• LOG S: -0.62
• 极化表面积: 87.61 Å^2
• 可自由旋转的化学键: 7