4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 482551
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O/c1-3-10-21-12-16(13(2)20-21)18(23)22-11-4-5-17(22)14-6-8-15(19)9-7-14/h6-9,12,17H,3-5,10-11H2,1-2H3
• InChIKey: CRTJEFKRIDGSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-methyl-1-propylpyrazole
• 别名: 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3-methyl-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.042405
• LogD (pH = 7.4): 3.0425367
• Log P: 3.0425384
• 摩尔折射率: 99.7375 cm^3
• 极化性: 33.075977 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.54
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4