4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 540228
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(c2ccc(cc2)F)CCC1)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24FN3O/c1-14-13-15(2)23(21-14)12-4-6-19(24)22-11-3-5-18(22)16-7-9-17(20)10-8-16/h7-10,13,18H,3-6,11-12H2,1-2H3
• InChIKey: QAEJGELITKTHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
• 别名: 1-{4-[2-(4-fluorophenyl)-1-pyrrolidinyl]-4-oxobutyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7057822
• LogD (pH = 7.4): 2.708805
• Log P: 2.7088437
• 摩尔折射率: 103.8974 cm^3
• 极化性: 35.1217 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5