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

• ChemBase编号: 854833
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H18N6O/c1-24-10-2-4-18(24)16-12-17(23-22-16)19(26)20-13-14-5-7-15(8-6-14)25-11-3-9-21-25/h2-12H,13H2,1H3,(H,20,26)(H,22,23)
• InChIKey: TYKWMZPEIJWTDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.37255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3385508
• LogD (pH = 7.4): 2.3341863
• Log P: 2.338676
• 摩尔折射率: 100.8695 cm^3
• 极化性: 38.905525 Å^3
• 极化表面积: 80.53 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: 2
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 5