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

• ChemBase编号: 453539
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H22FN5O/c22-18-9-2-1-8-17(18)19-12-20(26-25-19)21(28)24-16-7-5-11-27(14-16)13-15-6-3-4-10-23-15/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,24,28)(H,25,26)
• InChIKey: VUVYVCSPMHKAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.073376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4551543
• LogD (pH = 7.4): 2.4564288
• Log P: 2.5200067
• 摩尔折射率: 105.7424 cm^3
• 极化性: 41.12075 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.62
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5