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

• ChemBase编号: 703030
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C18H21FN6/c1-24-12-21-23-18(24)13-5-7-25(8-6-13)11-15-10-20-22-17(15)14-3-2-4-16(19)9-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,20,22)
• InChIKey: DBHRFWVXJADHCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.992257
• LogD (pH = 7.4): 0.7479449
• Log P: 1.9321254
• 摩尔折射率: 97.5733 cm^3
• 极化性: 36.789486 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.44
• LOG S: -1.9
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4