3-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 782770
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1([nH]nc(c1)C)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7O/c1-12-11-13(20-19-12)14(23)16-5-6-21-7-9-22(10-8-21)15-17-3-2-4-18-15/h2-4,11H,5-10H2,1H3,(H,16,23)(H,19,20)
• InChIKey: MGOJYPMVFXHCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.876142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.95849776
• LogD (pH = 7.4): -0.12022509
• Log P: -0.08472256
• 摩尔折射率: 89.3675 cm^3
• 极化性: 32.563473 Å^3
• 极化表面积: 90.04 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: -0.6
• LOG S: -2.3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5