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

• ChemBase编号: 378880
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(c2n[nH]c3c2CCC3)nc2c([nH]1)CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H15N5O/c19-13-11-9(5-2-6-14-13)15-12(16-11)10-7-3-1-4-8(7)17-18-10/h1-6H2,(H,14,19)(H,15,16)(H,17,18)
• InChIKey: RGDXPFRRQTYQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H-cyclopenta[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-cyclopenta[c]pyrazol-3-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 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: 7.5329404
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0464665
• LogD (pH = 7.4): 0.84796464
• Log P: 1.0500771
• 摩尔折射率: 81.8877 cm^3
• 极化性: 26.524405 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: 0.91
• LOG S: -2.91
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1