1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 777366
• 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)NCc2ncccc2)CNCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H24N6O2/c1-3-24-13(2)10-15(22-24)18(26)23-9-8-19-12-16(23)17(25)21-11-14-6-4-5-7-20-14/h4-7,10,16,19H,3,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: MUTKHLMZEXWCFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7894306
• LogD (pH = 7.4): -0.366225
• Log P: -0.19966483
• 摩尔折射率: 108.5972 cm^3
• 极化性: 37.122208 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.1
• LOG S: -0.01
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5