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

• ChemBase编号: 548232
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCn1nccc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H17N5O/c1-12-3-5-13(6-4-12)14-11-15(20-19-14)16(22)17-8-10-21-9-2-7-18-21/h2-7,9,11H,8,10H2,1H3,(H,17,22)(H,19,20)
• InChIKey: DMMBNXOQDCQCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.099246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0475843
• LogD (pH = 7.4): 2.039441
• Log P: 2.0478253
• 摩尔折射率: 96.3958 cm^3
• 极化性: 32.76752 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5