3-(1-methyl-1H-pyrrol-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 678155
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H16N8O/c1-24-7-3-5-15(24)13-8-14(23-22-13)17(26)20-9-12-4-2-6-19-16(12)25-11-18-10-21-25/h2-8,10-11H,9H2,1H3,(H,20,26)(H,22,23)
• InChIKey: JUKYLGRANJCLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0287845
• LogD (pH = 7.4): 1.0244503
• Log P: 1.0289414
• 摩尔折射率: 98.2002 cm^3
• 极化性: 36.45643 Å^3
• 极化表面积: 106.31 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: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.2
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 5