1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 452391
• 分子式: C16H24ClN5O
• 平均质量: 337.84766
• 单一同位素质量: 337.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)(O)Cn1cncc1)Cl)C
• InChI: InChI=1S/C16H24ClN5O/c1-3-14-13(15(17)20(2)19-14)10-21-7-4-16(23,5-8-21)11-22-9-6-18-12-22/h6,9,12,23H,3-5,7-8,10-11H2,1-2H3
• InChIKey: TYYHMQVELRKPJQ-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]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6309595
• LogD (pH = 7.4): 0.2856282
• Log P: 0.6422192
• 摩尔折射率: 103.0828 cm^3
• 极化性: 35.06596 Å^3
• 极化表面积: 59.11 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: 0.6
• LOG S: -1.17
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5