2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 664927
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H18N8O/c1-9-4-13(16)23(21-9)8-14(24)22-3-2-11-12(7-22)20-15(19-11)10-5-17-18-6-10/h4-6H,2-3,7-8,16H2,1H3,(H,17,18)(H,19,20)
• InChIKey: ZIAIQGDQZBFTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 11.113612
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4736875
• LogD (pH = 7.4): -1.3431007
• Log P: -1.3411487
• 摩尔折射率: 110.3385 cm^3
• 极化性: 33.24255 Å^3
• 极化表面积: 121.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.71
• 极化表面积: 121.51 Å^2
• 可自由旋转的化学键: 3