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

• ChemBase编号: 568427
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1([nH]nc(c1)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C13H17N5O/c1-9-3-4-14-12(7-9)15-5-6-16-13(19)11-8-10(2)17-18-11/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)
• InChIKey: TXSPVMFZWDHITN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.877517
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.78922945
• LogD (pH = 7.4): 0.27239984
• Log P: 0.56782293
• 摩尔折射率: 75.6701 cm^3
• 极化性: 27.038431 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.2
• LOG S: -2.57
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5