2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-1H-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 621596
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(nc(cc1C)C)c1c(c2nnn(c2)CC(=O)N2CCCC2)cc(cc1)F
• Canonical SMILES: O=C(N1CCCC1)Cn1nnc(c1)c1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H21FN6O/c1-13-9-14(2)26(22-13)18-6-5-15(20)10-16(18)17-11-25(23-21-17)12-19(27)24-7-3-4-8-24/h5-6,9-11H,3-4,7-8,12H2,1-2H3
• InChIKey: DASFGWSEKMLOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-1H-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]-1,2,3-triazol-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.135652
• LogD (pH = 7.4): 2.1369317
• Log P: 2.1369479
• 摩尔折射率: 111.6431 cm^3
• 极化性: 39.003838 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4