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

• ChemBase编号: 490134
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)N3CCOCC3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H25N5O3/c1-14-17(4-5-20-14)19(26)23-6-7-24-16(13-23)12-15(21-24)2-3-18(25)22-8-10-27-11-9-22/h4-5,12,20H,2-3,6-11,13H2,1H3
• InChIKey: WQXZCHAVYPZEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-1H-pyrrole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[5-(2-methyl-1H-pyrrole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 5-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2-[3-(4-morpholinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 15.00703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17041293
• LogD (pH = 7.4): -0.1703656
• Log P: -0.17036499
• 摩尔折射率: 112.4377 cm^3
• 极化性: 37.94787 Å^3
• 极化表面积: 83.46 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: 4
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.06
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 4