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

• ChemBase编号: 620200
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(c3c(n[nH]c3)c3ccc(cc3)OC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C19H21N5O2/c1-19(2)8-14-16(18(25)20-10-19)23-17(22-14)13-9-21-24-15(13)11-4-6-12(26-3)7-5-11/h4-7,9H,8,10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: HTOLIXQBJFAWHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.217069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.509709
• LogD (pH = 7.4): 2.4572597
• Log P: 2.5108256
• 摩尔折射率: 109.4441 cm^3
• 极化性: 39.00945 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: 2.61
• LOG S: -3.99
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3