4-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}morpholine

• ChemBase编号: 410657
• 分子式: C22H22FN5O3
• 平均质量: 423.4401832
• 单一同位素质量: 423.17066781
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H22FN5O3/c1-30-19-5-4-15(12-17(19)23)18-6-7-24-22(26-18)28-20(14-2-3-14)16(13-25-28)21(29)27-8-10-31-11-9-27/h4-7,12-14H,2-3,8-11H2,1H3
• InChIKey: PQIRYLTVDOXTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.535262
• LogD (pH = 7.4): 2.5352688
• Log P: 2.535269
• 摩尔折射率: 112.7632 cm^3
• 极化性: 43.001865 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.02
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4