1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 854651
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(c2nc(cnc2C)C)CC1)C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H28N6O/c1-13-12-20-15(3)19(21-13)25-10-8-24(9-11-25)18(26)7-6-17-14(2)22-23(5)16(17)4/h12H,6-11H2,1-5H3
• InChIKey: NGEVUKCQBAZBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2,5-dimethyl-3-{4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.611772
• LogD (pH = 7.4): 0.61481774
• Log P: 0.61485666
• 摩尔折射率: 113.9581 cm^3
• 极化性: 38.273426 Å^3
• 极化表面积: 67.15 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: 1.45
• LOG S: -3.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4