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

• ChemBase编号: 820729
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cnc(nc2)C2CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C22H22FN5O/c23-18-7-5-14(6-8-18)19-12-26-27-20(19)16-2-1-9-28(13-16)22(29)17-10-24-21(25-11-17)15-3-4-15/h5-8,10-12,15-16H,1-4,9,13H2,(H,26,27)
• InChIKey: OVOZKZGYADPVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7381244
• LogD (pH = 7.4): 2.7381964
• Log P: 2.7381973
• 摩尔折射率: 109.299 cm^3
• 极化性: 41.57403 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: 1.62
• LOG S: -3.44
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4