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

• ChemBase编号: 556283
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2n(c3cc(c4ocnc4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1c1cccc(c1)c1ocnc1
• InChI: InChI=1S/C19H18N6O/c1-3-14(18-12-21-13-26-18)9-15(4-1)24-8-6-22-19(24)17-10-16-11-20-5-2-7-25(16)23-17/h1,3-4,6,8-10,12-13,20H,2,5,7,11H2
• InChIKey: UKFZEZAUIXKURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,3-oxazole
• 别名: 2-{1-[3-(1,3-oxazol-5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5871363
• LogD (pH = 7.4): 0.0029608614
• Log P: 1.4507935
• 摩尔折射率: 129.3844 cm^3
• 极化性: 39.534946 Å^3
• 极化表面积: 73.7 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.88
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 3