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

• ChemBase编号: 557453
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC(c3n[nH]cc3C)CC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)c1n[nH]cc1C)n1nc(cc1C)C
• InChI: InChI=1S/C21H26FN5/c1-14-12-23-24-21(14)17-6-8-26(9-7-17)13-18-11-19(22)4-5-20(18)27-16(3)10-15(2)25-27/h4-5,10-12,17H,6-9,13H2,1-3H3,(H,23,24)
• InChIKey: ONMONDBKONZEHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95409065
• LogD (pH = 7.4): 2.7255294
• Log P: 3.6927722
• 摩尔折射率: 108.0363 cm^3
• 极化性: 40.50741 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.66
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4