2-ethyl-5-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 669572
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(nc2)CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H22FN5O/c1-2-19-23-11-16(12-24-19)21(28)27-8-6-14(7-9-27)20-18(13-25-26-20)15-4-3-5-17(22)10-15/h3-5,10-14H,2,6-9H2,1H3,(H,25,26)
• InChIKey: QKWFFLHRLWZTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6265748
• LogD (pH = 7.4): 2.6266515
• Log P: 2.6266527
• 摩尔折射率: 106.6255 cm^3
• 极化性: 40.463127 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4