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

• ChemBase编号: 827703
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C18H19FN6O/c1-24-11-21-23-17(24)12-5-7-25(8-6-12)18(26)15-10-20-22-16(15)13-3-2-4-14(19)9-13/h2-4,9-12H,5-8H2,1H3,(H,20,22)
• InChIKey: ZLUZFZMLLDHLRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.556575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2885325
• LogD (pH = 7.4): 1.2884183
• Log P: 1.2887212
• 摩尔折射率: 97.9024 cm^3
• 极化性: 36.37043 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: 0.25
• LOG S: -3.31
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3