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

• ChemBase编号: 569300
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(C(=O)N(Cc2c(n[nH]c2)c2ccc(cc2)F)C)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN5O/c1-3-15-14(9-20-21-15)17(24)23(2)10-12-8-19-22-16(12)11-4-6-13(18)7-5-11/h4-9H,3,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: YMLWOHXPGTZRSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6114833
• LogD (pH = 7.4): 2.6117272
• Log P: 2.611763
• 摩尔折射率: 91.1162 cm^3
• 极化性: 34.26436 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5