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

• ChemBase编号: 433218
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24FN3O/c1-14-12-15(2)23(21-14)10-5-8-19(24)22-11-9-16(13-22)17-6-3-4-7-18(17)20/h3-4,6-7,12,16H,5,8-11,13H2,1-2H3
• InChIKey: BIWFLGHZDWFLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]butan-1-one
• 别名: 1-{4-[3-(2-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): 2.4203188
• LogD (pH = 7.4): 2.4233418
• Log P: 2.4233804
• 摩尔折射率: 104.1812 cm^3
• 极化性: 35.12361 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: 3.21
• LOG S: -4.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5