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

• ChemBase编号: 390467
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N7O2/c1-24-11-14-19-15(25-21-14)3-7-22-8-5-18-16(22)13-9-12-10-17-4-2-6-23(12)20-13/h5,8-9,17H,2-4,6-7,10-11H2,1H3
• InChIKey: RKGXIEMVFWZXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(methoxymethyl)-5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 2-(1-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-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

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.835923
• LogD (pH = 7.4): -1.1319956
• Log P: 0.31909946
• 摩尔折射率: 113.8973 cm^3
• 极化性: 34.95392 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.52
• LOG S: -0.71
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 6