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

• ChemBase编号: 770438
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O/c1-13-4-2-5-14(10-13)17-16(12-22-23-17)18(24)21-9-8-20-15-6-3-7-19-11-15/h2-7,10-12,20H,8-9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: LLOQLSJDIVVOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.945725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6785736
• LogD (pH = 7.4): 1.948478
• Log P: 1.9550698
• 摩尔折射率: 95.6518 cm^3
• 极化性: 36.21358 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: 0.86
• LOG S: -2.28
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6