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

• ChemBase编号: 755587
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)Cn1nc(c(c1C)C(=O)C)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H24N6O/c1-11(2)19-21-17(25(23-19)16-7-8-20-9-12(16)3)10-24-14(5)18(15(6)26)13(4)22-24/h7-9,11H,10H2,1-6H3
• InChIKey: VKUHGIOUEAWBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.32096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3581804
• LogD (pH = 7.4): 1.902967
• Log P: 2.3520215
• 摩尔折射率: 113.2909 cm^3
• 极化性: 38.260616 Å^3
• 极化表面积: 78.49 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 5