5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 601934
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H19N5O/c1-13-9-10-17-15(8-5-11-23-17)16(13)12-24-21(27)19-18(20(22)26-25-19)14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,24,27)(H3,22,25,26)
• InChIKey: PQAXTVMMFXLRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[(6-methylquinolin-5-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.364179
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0130177
• LogD (pH = 7.4): 3.0403287
• Log P: 3.040736
• 摩尔折射率: 106.0135 cm^3
• 极化性: 41.926823 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4