N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 545689
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1cn(nc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1)NC(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H20FN7O/c19-15-5-1-3-13(7-15)9-26-11-16(8-22-26)23-18(27)25-6-2-4-14(10-25)17-20-12-21-24-17/h1,3,5,7-8,11-12,14H,2,4,6,9-10H2,(H,23,27)(H,20,21,24)
• InChIKey: NNOMJZNHKJHEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.846197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0893015
• LogD (pH = 7.4): 1.0881503
• Log P: 1.0895506
• 摩尔折射率: 112.3774 cm^3
• 极化性: 36.410114 Å^3
• 极化表面积: 91.73 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: 0.55
• LOG S: -2.36
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4