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

• ChemBase编号: 518035
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N2C(c3occc3)CCC2)c(c(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-13-17(14-7-3-2-4-8-14)20-21-18(13)19(23)22-11-5-9-15(22)16-10-6-12-24-16/h2-4,6-8,10,12,15H,5,9,11H2,1H3,(H,20,21)
• InChIKey: BTJNQJCQLDPMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methyl-3-phenyl-1H-pyrazole
• IUPAC传统名: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methyl-5-phenyl-2H-pyrazole
• 别名: 5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-4-methyl-3-phenyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.672961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2921848
• LogD (pH = 7.4): 3.2919786
• Log P: 3.2922046
• 摩尔折射率: 92.5148 cm^3
• 极化性: 35.782284 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.14
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3