3-(4-fluorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 454831
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H19FN6O/c20-14-6-4-13(5-7-14)16-11-17(25-24-16)18(27)23-15-3-1-10-26(12-15)19-21-8-2-9-22-19/h2,4-9,11,15H,1,3,10,12H2,(H,23,27)(H,24,25)
• InChIKey: UTNUHAHKZBHBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.428324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.575888
• LogD (pH = 7.4): 2.5741518
• Log P: 2.5781298
• 摩尔折射率: 100.9177 cm^3
• 极化性: 38.012424 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 3.57
• LOG S: -6.03
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4