1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 417949
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2noc(c2)CN2CCC(CC2)O)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C19H26N4O3/c1-2-17-18-4-3-7-22(18)10-11-23(17)19(25)16-12-15(26-20-16)13-21-8-5-14(24)6-9-21/h3-4,7,12,14,17,24H,2,5-6,8-11,13H2,1H3
• InChIKey: VQKHKKIKOILTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-({3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46664757
• LogD (pH = 7.4): 0.80481046
• Log P: 0.91669834
• 摩尔折射率: 99.2637 cm^3
• 极化性: 37.425053 Å^3
• 极化表面积: 74.74 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: -0.42
• LOG S: -2.77
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4