1-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 778385
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C1(C(=O)N2CC(n3nc(cc3C)C)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22FN3O/c1-13-11-14(2)23(21-13)17-7-10-22(12-17)18(24)19(8-9-19)15-3-5-16(20)6-4-15/h3-6,11,17H,7-10,12H2,1-2H3
• InChIKey: OLXPWKCRWSINTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-(1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

Provided by Chembridge

• Log P: 2.73
• LOG S: -3.92
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 101.7711 cm^3
• 极化性: 34.399673 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5353258
• LogD (pH = 7.4): 2.5380595
• Log P: 2.5380945