3-(4-methylphenyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 721282
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O/c1-13-4-6-14(7-5-13)16-11-17(23-22-16)18(24)21-10-9-20-15-3-2-8-19-12-15/h2-8,11-12,20H,9-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: PABZEIAPIKBXMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.439352
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5985417
• LogD (pH = 7.4): 1.8658369
• Log P: 1.8750709
• 摩尔折射率: 95.5293 cm^3
• 极化性: 36.212673 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.21
• LOG S: -3.03
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6