N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 830518
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(ncc1)CCC)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CCCn1nccc1C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N6O2/c1-3-9-25-17(6-8-22-25)19(27)21-14-16-5-4-7-20-18(16)24-12-10-23(11-13-24)15(2)26/h4-8H,3,9-14H2,1-2H3,(H,21,27)
• InChIKey: CENCQJWMHNRWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylpyrazole-3-carboxamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.349332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.121678546
• LogD (pH = 7.4): 0.53505546
• Log P: 0.5580697
• 摩尔折射率: 115.6057 cm^3
• 极化性: 38.654007 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6