1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 358264
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: n1(nc(c(c1C)CN1CCC(c2nc(n[nH]2)C)CC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCC(CC1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C20H25FN6/c1-13-19(14(2)27(25-13)18-6-4-17(21)5-7-18)12-26-10-8-16(9-11-26)20-22-15(3)23-24-20/h4-7,16H,8-12H2,1-3H3,(H,22,23,24)
• InChIKey: JPBLVXMXBDQBPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.646809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11863914
• LogD (pH = 7.4): 1.9010515
• Log P: 3.006125
• 摩尔折射率: 106.6428 cm^3
• 极化性: 39.628338 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: 2.42
• LOG S: -2.94
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4