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

• ChemBase编号: 695784
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c2n[nH]c3c2CCCCC3)nc2c([nH]1)CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H19N5O/c21-15-13-11(7-4-8-16-15)17-14(18-13)12-9-5-2-1-3-6-10(9)19-20-12/h1-8H2,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: LQDAGRQPJVTHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1,4,5,6,7,8-hexahydrocyclohepta[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: 7.5329914
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9356041
• LogD (pH = 7.4): 1.7371194
• Log P: 1.9392145
• 摩尔折射率: 91.0897 cm^3
• 极化性: 30.196873 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.01
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1