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

• ChemBase编号: 864121
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12nc(c3n(cnn3)CCC)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCCn1cnnc1c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C19H22N6O2/c1-3-8-25-11-21-24-18(25)17-22-14-9-12(10-20-19(26)16(14)23-17)13-6-4-5-7-15(13)27-2/h4-7,11-12H,3,8-10H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: SIMVRASLMPCQAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.633336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3280164
• LogD (pH = 7.4): 1.1611824
• Log P: 1.3309987
• 摩尔折射率: 123.9951 cm^3
• 极化性: 37.82475 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -4.51
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5