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

• ChemBase编号: 576647
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)c1[nH]ncc1c1ccccc1)Cl)C
• InChI: InChI=1S/C21H26ClN5/c1-3-19-18(21(22)26(2)25-19)14-27-11-7-10-16(13-27)20-17(12-23-24-20)15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: RJVDWMZBFZFOIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8383697
• LogD (pH = 7.4): 2.6068492
• Log P: 3.5996666
• 摩尔折射率: 122.9933 cm^3
• 极化性: 43.52538 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: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5