5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase编号: 358409
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H19FN4O/c1-23-10-2-5-18(23)15-12-16(22-21-15)19(25)24-11-3-4-17(24)13-6-8-14(20)9-7-13/h2,5-10,12,17H,3-4,11H2,1H3,(H,21,22)
• InChIKey: YUPOQUNTTAUNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole
• 别名: 5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.33919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.084728
• LogD (pH = 7.4): 3.0799549
• Log P: 3.0848
• 摩尔折射率: 94.8321 cm^3
• 极化性: 36.26553 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.9
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3