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

• ChemBase编号: 521492
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCc1n[nH]c(c1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-14-17(13-23-26(14)19-9-5-6-10-21-19)20(27)22-12-16-11-18(25-24-16)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3,(H,22,27)(H,24,25)
• InChIKey: DGDZVQUJGLQUDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3869836
• LogD (pH = 7.4): 2.3870487
• Log P: 2.3870826
• 摩尔折射率: 104.4926 cm^3
• 极化性: 39.622086 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5