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

• ChemBase编号: 768159
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)22-8-9-24-15(11-22)10-16(20-24)19(25)23-7-5-6-17(23)18-13(3)21-26-14(18)4/h10,12,17H,5-9,11H2,1-4H3
• InChIKey: RDSLTCLCSXFZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 4-(1-{5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 2-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53581893
• LogD (pH = 7.4): 1.3974465
• Log P: 1.433719
• 摩尔折射率: 112.0868 cm^3
• 极化性: 37.50718 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: 1.14
• LOG S: -2.78
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3