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

• ChemBase编号: 823904
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c12nc(c3n[nH]c4c3CCC4)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H18FN5O/c20-12-6-4-10(5-7-12)11-8-15-17(19(26)21-9-11)23-18(22-15)16-13-2-1-3-14(13)24-25-16/h4-7,11H,1-3,8-9H2,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: WQHRGFKURFDINP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.093799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6902344
• LogD (pH = 7.4): 2.6221437
• Log P: 2.6915557
• 摩尔折射率: 106.6707 cm^3
• 极化性: 35.70282 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -5.16
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2