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

• ChemBase编号: 512455
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H19FN6O/c20-14-5-1-4-13(10-14)17-16(11-23-25-17)18(27)24-15-6-2-9-26(12-15)19-21-7-3-8-22-19/h1,3-5,7-8,10-11,15H,2,6,9,12H2,(H,23,25)(H,24,27)
• InChIKey: SHBTUCZFZBCXKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.668604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6559055
• LogD (pH = 7.4): 2.655785
• Log P: 2.6581287
• 摩尔折射率: 101.0402 cm^3
• 极化性: 38.0153 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: 2.4
• LOG S: -3.92
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4