1-(1-propyl-1H-pyrazole-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 682932
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2C(C(=O)NCc3ccncc3)CNCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCNCC1C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H24N6O2/c1-2-10-24-15(5-8-22-24)18(26)23-11-9-20-13-16(23)17(25)21-12-14-3-6-19-7-4-14/h3-8,16,20H,2,9-13H2,1H3,(H,21,25)
• InChIKey: XCBQVPAHPONFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-propyl-1H-pyrazole-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-propylpyrazole-3-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.764366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1055174
• LogD (pH = 7.4): -0.59197783
• Log P: -0.42402485
• 摩尔折射率: 108.7432 cm^3
• 极化性: 37.19545 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.03
• LOG S: -0.07
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6