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

• ChemBase编号: 437519
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: CCc1nn(c(c1CN1CCC(C1)(O)c1ccccc1)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-3-15-14(16(18)20(2)19-15)11-21-10-9-17(22,12-21)13-7-5-4-6-8-13/h4-8,22H,3,9-12H2,1-2H3
• InChIKey: UEKMSTIREPXETA-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-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-phenylpyrrolidin-3-ol
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.669472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.029412437
• LogD (pH = 7.4): 1.7299478
• Log P: 2.3998058
• 摩尔折射率: 100.8895 cm^3
• 极化性: 34.613804 Å^3
• 极化表面积: 41.29 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: 2.24
• LOG S: -2.44
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4