2-ethoxy-3-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyridine

• ChemBase编号: 745311
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCN(C(=O)c1c(nccc1)OCC)C2
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCn2c(C1)cc(n2)CN1CC[C@@H](C1)F
• InChI: InChI=1S/C19H24FN5O2/c1-2-27-18-17(4-3-6-21-18)19(26)24-8-9-25-16(13-24)10-15(22-25)12-23-7-5-14(20)11-23/h3-4,6,10,14H,2,5,7-9,11-13H2,1H3/t14-/m0/s1
• InChIKey: QLGIMOAMRVFZFF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyridine
• IUPAC传统名: 2-ethoxy-3-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyridine
• 别名: 5-[(2-ethoxy-3-pyridinyl)carbonyl]-2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35819998
• LogD (pH = 7.4): 0.9057883
• Log P: 0.9200297
• 摩尔折射率: 110.91 cm^3
• 极化性: 37.574757 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5