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

• ChemBase编号: 677364
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C18H25N5O2/c1-12-17(13(2)25-20-12)16-6-4-8-22(16)18(24)15-10-14-11-21(3)7-5-9-23(14)19-15/h10,16H,4-9,11H2,1-3H3
• InChIKey: OQSKXAVEKGMXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(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-(3,5-dimethylisoxazol-4-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): -0.8085243
• LogD (pH = 7.4): 0.56890994
• Log P: 0.72029585
• 摩尔折射率: 107.7848 cm^3
• 极化性: 35.67258 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.25
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 2