5-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 529301
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H20N6O/c1-24(2)17-13(9-6-10-20-17)11-21-18(25)15-14(16(19)23-22-15)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H,21,25)(H3,19,22,23)
• InChIKey: GUXDVWNHSWWLKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.363834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1085415
• LogD (pH = 7.4): 1.8259737
• Log P: 1.854489
• 摩尔折射率: 99.6362 cm^3
• 极化性: 37.4195 Å^3
• 极化表面积: 99.93 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: 1.05
• LOG S: -2.55
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5