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

• ChemBase编号: 697171
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1C(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)N1CCOCC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H27N5O3/c24-17(4-3-14-12-15-13-19-5-7-23(15)20-14)22-6-1-2-16(22)18(25)21-8-10-26-11-9-21/h12,16,19H,1-11,13H2
• InChIKey: SYGLZXKOWFLYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.987135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2901137
• LogD (pH = 7.4): -1.6162935
• Log P: -1.1777805
• 摩尔折射率: 107.2793 cm^3
• 极化性: 37.178368 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: -1.49
• LOG S: -1.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4