N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-indazole-3-carboxamide

• ChemBase编号: 723656
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCc1n2c(nc1)cncc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C15H12N6O/c22-15(14-11-3-1-2-4-12(11)19-20-14)18-8-10-7-17-13-9-16-5-6-21(10)13/h1-7,9H,8H2,(H,18,22)(H,19,20)
• InChIKey: AWLCWIRMCHUDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-1H-indazole-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.221569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.032338228
• LogD (pH = 7.4): -0.036783673
• Log P: -0.030420203
• 摩尔折射率: 81.8878 cm^3
• 极化性: 30.987724 Å^3
• 极化表面积: 87.97 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: 2
• Log P: -0.01
• LOG S: -3.74
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 3