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

• ChemBase编号: 551000
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12nc(c3cn(nc3)c3cc(OC)ccc3)[nH]c1CCCNC2=O
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H17N5O2/c1-24-13-5-2-4-12(8-13)22-10-11(9-19-22)16-20-14-6-3-7-18-17(23)15(14)21-16/h2,4-5,8-10H,3,6-7H2,1H3,(H,18,23)(H,20,21)
• InChIKey: FWCZQMDVVBIFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.339739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5154426
• LogD (pH = 7.4): 1.4752473
• Log P: 1.5164108
• 摩尔折射率: 100.4845 cm^3
• 极化性: 34.648323 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: 2.23
• LOG S: -3.7
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3