1-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 316019
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C19H22FN5O/c1-5-24-14(3)18(13(2)22-24)19(26)23(4)11-15-10-21-25(12-15)17-8-6-16(20)7-9-17/h6-10,12H,5,11H2,1-4H3
• InChIKey: OZZSLJDHVXCDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,3,5-trimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3393445
• LogD (pH = 7.4): 2.3398252
• Log P: 2.3398314
• 摩尔折射率: 111.5137 cm^3
• 极化性: 37.11935 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5