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

• ChemBase编号: 488118
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H25FN4O2/c21-17-6-2-1-5-16(17)18-12-19(24-23-18)20(26)22-14-7-9-25(10-8-14)13-15-4-3-11-27-15/h1-2,5-6,12,14-15H,3-4,7-11,13H2,(H,22,26)(H,23,24)
• InChIKey: PMVOUGRITPPQRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.190387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0354868
• LogD (pH = 7.4): 0.694413
• Log P: 1.5015453
• 摩尔折射率: 102.2844 cm^3
• 极化性: 39.765285 Å^3
• 极化表面积: 70.25 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: 0.97
• LOG S: -2.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5