2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrazine

• ChemBase编号: 852538
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(C(=O)N2CCN(c3nccnc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C16H22N6O/c1-3-6-22-13(2)14(11-19-22)16(23)21-9-7-20(8-10-21)15-12-17-4-5-18-15/h4-5,11-12H,3,6-10H2,1-2H3
• InChIKey: IJYXZAYYCMRLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]pyrazine
• 别名: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67519087
• LogD (pH = 7.4): 0.67534053
• Log P: 0.67534244
• 摩尔折射率: 100.8038 cm^3
• 极化性: 32.786938 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: 0.04
• LOG S: -2.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4