2-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase编号: 476797
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O/c1-13-18(12-21-10-3-4-16(21)9-11-23)14(2)22(20-13)17-7-5-15(19)6-8-17/h5-8,16,23H,3-4,9-12H2,1-2H3
• InChIKey: NZDRYWUVMDSTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol
• 别名: 2-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9170147
• LogD (pH = 7.4): 0.6512623
• Log P: 2.3095167
• 摩尔折射率: 91.2889 cm^3
• 极化性: 34.8815 Å^3
• 极化表面积: 41.29 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: 2.38
• LOG S: -2.54
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5