N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 506863
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(NC(=O)N2CC(c3n[nH]cc3)CCC2)n(ncc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1nccc1NC(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C19H21FN6O/c20-16-5-1-3-14(11-16)12-26-18(7-9-22-26)23-19(27)25-10-2-4-15(13-25)17-6-8-21-24-17/h1,3,5-9,11,15H,2,4,10,12-13H2,(H,21,24)(H,23,27)
• InChIKey: JRANAMKHTVLNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.17482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.570105
• LogD (pH = 7.4): 2.57025
• Log P: 2.5702527
• 摩尔折射率: 112.2979 cm^3
• 极化性: 37.246887 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4