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

• ChemBase编号: 745114
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc2c([nH]1)CCCNC2=O)c1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H17N5O2/c1-24-11-6-4-10(5-7-11)14-12(9-19-22-14)16-20-13-3-2-8-18-17(23)15(13)21-16/h4-7,9H,2-3,8H2,1H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: LZTLLIBELADRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[3-(4-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: 8.228872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.766751
• LogD (pH = 7.4): 1.7156148
• Log P: 1.767852
• 摩尔折射率: 100.5744 cm^3
• 极化性: 35.324306 Å^3
• 极化表面积: 95.69 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: 1.57
• LOG S: -3.7
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3