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

• ChemBase编号: 854982
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc(no2)CC(C)C)ccn1
• Canonical SMILES: CC(Cc1noc(c1)Cn1ccnc1c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C18H24N6O/c1-13(2)8-14-9-16(25-22-14)12-23-7-5-20-18(23)17-10-15-11-19-4-3-6-24(15)21-17/h5,7,9-10,13,19H,3-4,6,8,11-12H2,1-2H3
• InChIKey: OUVILEDJIGNLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole
• IUPAC传统名: 3-(2-methylpropyl)-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2-oxazole
• 别名: 2-{1-[(3-isobutyl-5-isoxazolyl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.23
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2213786
• LogD (pH = 7.4): 0.40709212
• Log P: 1.8562306
• 摩尔折射率: 117.8645 cm^3
• 极化性: 36.932827 Å^3
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4