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

• ChemBase编号: 609435
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ncnn2CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C19H23FN6/c1-2-26-18(21-13-23-26)12-25-8-6-14(7-9-25)19-17(11-22-24-19)15-4-3-5-16(20)10-15/h3-5,10-11,13-14H,2,6-9,12H2,1H3,(H,22,24)
• InChIKey: GGZLCAVFTXMQLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72492975
• LogD (pH = 7.4): 2.1294196
• Log P: 2.2933054
• 摩尔折射率: 112.5339 cm^3
• 极化性: 38.62155 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.77
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5