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

• ChemBase编号: 548262
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H18N6O/c1-25(14-15-3-5-17(6-4-15)26-12-2-9-22-26)20(27)19-13-18(23-24-19)16-7-10-21-11-8-16/h2-13H,14H2,1H3,(H,23,24)
• InChIKey: KYNRAXLITSYION-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.308913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.112093
• LogD (pH = 7.4): 2.1158113
• Log P: 2.1211183
• 摩尔折射率: 104.0763 cm^3
• 极化性: 40.391766 Å^3

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.27