1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 710073
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C18H19FN6O/c1-24-11-20-23-17(24)12-6-8-25(9-7-12)18(26)16-10-15(21-22-16)13-4-2-3-5-14(13)19/h2-5,10-12H,6-9H2,1H3,(H,21,22)
• InChIKey: SLTIBBYEZCBLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.047646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2084332
• LogD (pH = 7.4): 1.199292
• Log P: 1.2087222
• 摩尔折射率: 97.7799 cm^3
• 极化性: 36.37649 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.13
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3