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

• ChemBase编号: 485214
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc(n1)C(C)C)CC(n1nc(c(c1C)C(=O)C)C)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)CC(n1nc(c(c1C)C(=O)C)C)C)c1ccccn1)C
• InChI: InChI=1S/C20H26N6O/c1-12(2)20-22-18(26(24-20)17-9-7-8-10-21-17)11-13(3)25-15(5)19(16(6)27)14(4)23-25/h7-10,12-13H,11H2,1-6H3
• InChIKey: MVVRMFTUHTYDJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0791466
• LogD (pH = 7.4): 3.0798554
• Log P: 3.0798645
• 摩尔折射率: 117.6814 cm^3
• 极化性: 39.44027 Å^3
• 极化表面积: 78.49 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6