3-(3,4-dimethyl-1H-pyrazol-5-yl)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 528451
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C19H24FN3O2/c1-13-14(2)21-22-18(13)7-8-19(24)23-9-10-25-17(12-23)11-15-3-5-16(20)6-4-15/h3-6,17H,7-12H2,1-2H3,(H,21,22)
• InChIKey: PWSXPZNQEUEIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-2-(4-fluorobenzyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4048605
• LogD (pH = 7.4): 2.4061282
• Log P: 2.4061444
• 摩尔折射率: 95.2625 cm^3
• 极化性: 35.83859 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5