6-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 733696
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N2CCc3c(=O)[nH][nH]c3CC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C21H19N5O2/c27-20-16-8-10-25(11-9-17(16)23-24-20)21(28)15-6-7-19-22-18(13-26(19)12-15)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H2,23,24,27)
• InChIKey: MUTMDRCWFUHPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[(2-phenylimidazo[1,2-a]pyridin-6-yl)carbonyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.963265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7515307
• LogD (pH = 7.4): 0.93640083
• Log P: 0.9395052
• 摩尔折射率: 117.8064 cm^3
• 极化性: 40.60354 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.48
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 2