3-propyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 354864
• 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)NCCc1ccncc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-2-3-12-10-13(18-17-12)14(19)16-9-6-11-4-7-15-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ZTSDCBSKAHZFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[2-(pyridin-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2272408
• LogD (pH = 7.4): 1.340256
• Log P: 1.3436838
• 摩尔折射率: 74.6281 cm^3
• 极化性: 27.800236 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: 0.47
• LOG S: -0.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6