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

• ChemBase编号: 661821
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12nc(c3n[nH]c4c3CCCCC4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c2c1CCCCC2)(C)C
• InChI: InChI=1S/C17H23N5O/c1-17(2)8-12-14(16(23)18-9-17)20-15(19-12)13-10-6-4-3-5-7-11(10)21-22-13/h3-9H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: ZCQXUPNVYJQPRX-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}-7,7-dimethyl-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}-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-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: 7.5211587
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.678482
• LogD (pH = 7.4): 2.4760277
• Log P: 2.682188
• 摩尔折射率: 99.9594 cm^3
• 极化性: 33.873394 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: 3.06
• LOG S: -4.9
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1