3-(1-methyl-1H-pyrrol-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 489284
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H18N6O/c1-12-5-6-17-20-13(11-24(17)10-12)9-19-18(25)15-8-14(21-22-15)16-4-3-7-23(16)2/h3-8,10-11H,9H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: BDLKGIMCQYYSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89600056
• LogD (pH = 7.4): 1.6022978
• Log P: 1.6340543
• 摩尔折射率: 96.9052 cm^3
• 极化性: 36.539616 Å^3
• 极化表面积: 80.01 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: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.63
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 4