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

• ChemBase编号: 444835
• 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)c1ccccc1)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCNc1ccncc1C
• InChI: InChI=1S/C18H19N5O/c1-13-11-19-8-7-16(13)20-9-10-21-18(24)15-12-22-23-17(15)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: VWMRZNDSABKEQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.952951
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.97045803
• LogD (pH = 7.4): 1.0227253
• Log P: 1.6007221
• 摩尔折射率: 95.6518 cm^3
• 极化性: 36.20995 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: 2.31
• LOG S: -3.52
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6