2-(1,5-dimethyl-1H-pyrazol-4-yl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 497827
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(c3c(n(nc3)C)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cnn(c1C)C
• InChI: InChI=1S/C19H21N5O2/c1-11-15(10-21-24(11)2)18-22-16-8-13(9-20-19(25)17(16)23-18)12-5-4-6-14(7-12)26-3/h4-7,10,13H,8-9H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: AYUFEEGUMZLVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,5-dimethyl-1H-pyrazol-4-yl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1,5-dimethylpyrazol-4-yl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1,5-dimethyl-1H-pyrazol-4-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.934975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5547043
• LogD (pH = 7.4): 1.5458268
• Log P: 1.5567905
• 摩尔折射率: 120.7425 cm^3
• 极化性: 37.421707 Å^3
• 极化表面积: 84.83 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: 1.61
• LOG S: -4.73
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3