1,5-dimethyl-4-{1-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 771332
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)C(Cc1ncccc1C)C
• Canonical SMILES: CC(n1nnc(c1)c1c(=O)n(n(c1C)C)c1ccccc1)Cc1ncccc1C
• InChI: InChI=1S/C22H24N6O/c1-15-9-8-12-23-19(15)13-16(2)27-14-20(24-25-27)21-17(3)26(4)28(22(21)29)18-10-6-5-7-11-18/h5-12,14,16H,13H2,1-4H3
• InChIKey: ZYRYQAXDXUEIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{1-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{1-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2,3-triazol-4-yl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{1-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.655286
• LogD (pH = 7.4): 3.065809
• Log P: 3.075176
• 摩尔折射率: 123.8502 cm^3
• 极化性: 42.318615 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.9
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 5