3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethylpropanamide

• ChemBase编号: 519996
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C(Cn1nc(nc1C)C)C)C
• InChI: InChI=1S/C19H23FN6O/c1-13(10-25-15(3)22-14(2)23-25)19(27)24(4)11-16-9-21-26(12-16)18-7-5-17(20)6-8-18/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: RBYGGKVJGALWNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1901863
• LogD (pH = 7.4): 2.1911438
• Log P: 2.1911561
• 摩尔折射率: 113.3654 cm^3
• 极化性: 38.379585 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6