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

• ChemBase编号: 573536
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H20FN3O3/c1-14-4-9-21(29-14)18-13-19(26-25-18)22(27)24-11-10-17(20-3-2-12-28-20)15-5-7-16(23)8-6-15/h2-9,12-13,17H,10-11H2,1H3,(H,24,27)(H,25,26)
• InChIKey: LWWPRNYOGHKZMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696506
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.567881
• LogD (pH = 7.4): 3.5472822
• Log P: 3.568152
• 摩尔折射率: 107.1993 cm^3
• 极化性: 40.807938 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -5.02
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 7