N-[3-(1H-imidazol-1-yl)propyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 467393
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C17H19N5O/c1-13-3-5-14(6-4-13)15-11-16(21-20-15)17(23)19-7-2-9-22-10-8-18-12-22/h3-6,8,10-12H,2,7,9H2,1H3,(H,19,23)(H,20,21)
• InChIKey: MHVGWYASLXPQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2522781
• LogD (pH = 7.4): 1.7096075
• Log P: 1.785131
• 摩尔折射率: 90.2093 cm^3
• 极化性: 34.61684 Å^3
• 极化表面积: 75.6 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: 0.9
• LOG S: -2.23
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6