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

• ChemBase编号: 439876
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: c1(c(nn(c1)CC)C)CN1CC(c2c(c3cc(F)ccc3)cn[nH]2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C21H26FN5/c1-3-27-14-18(15(2)25-27)13-26-9-5-7-17(12-26)21-20(11-23-24-21)16-6-4-8-19(22)10-16/h4,6,8,10-11,14,17H,3,5,7,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: OWAXJXKAJGAQOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09222376
• LogD (pH = 7.4): 1.526787
• Log P: 3.0795853
• 摩尔折射率: 118.5255 cm^3
• 极化性: 41.26616 Å^3
• 极化表面积: 49.74 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: 3.23
• LOG S: -5.52
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4