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

• ChemBase编号: 633693
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(c3c([nH]nc3C)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H21N5O2/c1-10-16(11(2)24-23-10)18-21-15-8-13(9-20-19(25)17(15)22-18)12-5-4-6-14(7-12)26-3/h4-7,13H,8-9H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: FNINZNDGQOIDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-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-(3,5-dimethyl-1H-pyrazol-4-yl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3,5-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: 8.902522
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5614561
• LogD (pH = 7.4): 1.5526752
• Log P: 1.5644846
• 摩尔折射率: 110.118 cm^3
• 极化性: 37.422527 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: 1.56
• LOG S: -4.73
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3