3-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 642042
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1nc(C)cnc1C)C(C)C
• InChI: InChI=1S/C19H28N6O/c1-6-25-17(11-16(22-25)13(2)3)19(26)24-9-7-23(8-10-24)18-15(5)20-12-14(4)21-18/h11-13H,6-10H2,1-5H3
• InChIKey: LBEHILDUWWWYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-[4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazin-1-yl]-2,5-dimethylpyrazine
• 别名: 3-{4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.510259
• LogD (pH = 7.4): 1.5108845
• Log P: 1.5108925
• 摩尔折射率: 113.9835 cm^3
• 极化性: 38.14573 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: 0.68
• LOG S: -2.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4