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

• ChemBase编号: 841794
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C19H22FN5O/c1-13(2)17-9-18(24(4)22-17)19(26)23(3)11-14-10-21-25(12-14)16-7-5-15(20)6-8-16/h5-10,12-13H,11H2,1-4H3
• InChIKey: XOHIEUFHIURNGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.94688
• LogD (pH = 7.4): 2.946984
• Log P: 2.9469852
• 摩尔折射率: 110.6943 cm^3
• 极化性: 37.197033 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: 3.02
• LOG S: -4.37
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5