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

• ChemBase编号: 838813
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C20H18N6O/c21-19-17(14-7-2-1-3-8-14)18(24-25-19)20(27)22-13-15-9-4-5-10-16(15)26-12-6-11-23-26/h1-12H,13H2,(H,22,27)(H3,21,24,25)
• InChIKey: YIUABKPYWROMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.36403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4553745
• LogD (pH = 7.4): 2.4554312
• Log P: 2.4554784
• 摩尔折射率: 105.4127 cm^3
• 极化性: 40.589222 Å^3
• 极化表面积: 101.62 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: 1.75
• LOG S: -3.31
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5