4-{5-fluoro-2-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}morpholine

• ChemBase编号: 448202
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1c(c(cnc1c1ccc(c2[nH]ncc2)cc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H16FN5O/c18-14-11-19-16(21-17(14)23-7-9-24-10-8-23)13-3-1-12(2-4-13)15-5-6-20-22-15/h1-6,11H,7-10H2,(H,20,22)
• InChIKey: WQLKVRBULQAWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[4-(2H-pyrazol-3-yl)phenyl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}morpholine

理论计算性质

JChem

• Acid pKa: 11.8292055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9140787
• LogD (pH = 7.4): 2.9208398
• Log P: 2.9209425
• 摩尔折射率: 100.8675 cm^3
• 极化性: 34.677334 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.03
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3