3-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 792630
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)18-11-15(21-26-18)17-6-4-8-23(17)19(25)16-10-14-12-22(3)7-5-9-24(14)20-16/h10-11,13,17H,4-9,12H2,1-3H3
• InChIKey: CYWLBRSFLPQGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-isopropyl-3-(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• 别名: 2-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-5-methyl-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: 0
• LogD (pH = 5.5): 0.18132363
• LogD (pH = 7.4): 1.5587034
• Log P: 1.710082
• 摩尔折射率: 111.7418 cm^3
• 极化性: 37.584805 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 1.03
• LOG S: -2.69
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3