3-propyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 530174
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C14H18N4O/c1-2-5-12-10-13(18-17-12)14(19)16-9-7-11-6-3-4-8-15-11/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ZGOMJKOVJMHDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[2-(pyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-(2-pyridin-2-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3293625
• LogD (pH = 7.4): 1.3712307
• Log P: 1.3735073
• 摩尔折射率: 74.0503 cm^3
• 极化性: 27.800888 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -1.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6