2-(4-fluorophenyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase编号: 435920
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-3-15-14(10-19-20-15)17(22)21-8-9-23-16(11-21)12-4-6-13(18)7-5-12/h4-7,10,16H,2-3,8-9,11H2,1H3,(H,19,20)
• InChIKey: SESAFUWAHCUTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-(3-propyl-1H-pyrazole-4-carbonyl)morpholine
• 别名: 2-(4-fluorophenyl)-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 11.445668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5601888
• LogD (pH = 7.4): 2.560298
• Log P: 2.5603385
• 摩尔折射率: 86.0103 cm^3
• 极化性: 32.039425 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4