1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 488409
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(C(=O)Nc2cnc(cc2)C)CNCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H24N6O2/c1-4-24-13(3)9-15(22-24)18(26)23-8-7-19-11-16(23)17(25)21-14-6-5-12(2)20-10-14/h5-6,9-10,16,19H,4,7-8,11H2,1-3H3,(H,21,25)
• InChIKey: ZQIMPCQPSPMNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5412632
• LogD (pH = 7.4): -0.024483282
• Log P: 0.14332879
• 摩尔折射率: 110.6567 cm^3
• 极化性: 37.03949 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.52
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4