N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 747465
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C22H21FN4O2/c1-27-12-2-4-20(27)18-14-19(26-25-18)22(28)24-11-10-17(21-5-3-13-29-21)15-6-8-16(23)9-7-15/h2-9,12-14,17H,10-11H2,1H3,(H,24,28)(H,25,26)
• InChIKey: PUSZSZNWUNUCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377631
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.531838
• LogD (pH = 7.4): 3.5274682
• Log P: 3.5319052
• 摩尔折射率: 109.1917 cm^3
• 极化性: 41.614517 Å^3
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.48
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 7