3-[5-(morpholine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 375100
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C(=O)C1OCCNC1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)C1CNCCO1
• InChI: InChI=1S/C18H27N5O3/c24-17(21-6-1-2-7-21)4-3-14-11-15-13-22(8-9-23(15)20-14)18(25)16-12-19-5-10-26-16/h11,16,19H,1-10,12-13H2
• InChIKey: UZDIHDCXLOPBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(morpholine-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(2-morpholinylcarbonyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 17.926413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3711536
• LogD (pH = 7.4): -1.6747156
• Log P: -1.1777805
• 摩尔折射率: 107.2793 cm^3
• 极化性: 37.255383 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.78
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4