N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 596921
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C20H18FN5O2/c1-13-3-8-19(28-13)17-9-18(24-23-17)20(27)25(2)11-14-10-22-26(12-14)16-6-4-15(21)5-7-16/h3-10,12H,11H2,1-2H3,(H,23,24)
• InChIKey: YSPSESBUSPJENI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.665642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7409787
• LogD (pH = 7.4): 2.7189343
• Log P: 2.7413006
• 摩尔折射率: 103.9902 cm^3
• 极化性: 39.577057 Å^3
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5