3-(1-methyl-1H-pyrrol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 533106
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H16N6O/c1-10-7-17-11(8-16-10)9-18-15(22)13-6-12(19-20-13)14-4-3-5-21(14)2/h3-8H,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: CTFJFUHJSJIQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.030271487
• LogD (pH = 7.4): 0.025850317
• Log P: 0.030354604
• 摩尔折射率: 82.2633 cm^3
• 极化性: 31.792974 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.27
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4