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

• ChemBase编号: 844372
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12nc([nH]c1CCCNC2=O)CCn1nnc2c1cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C15H16N6O/c22-15-14-11(5-3-8-16-15)17-13(18-14)7-9-21-12-6-2-1-4-10(12)19-20-21/h1-2,4,6H,3,5,7-9H2,(H,16,22)(H,17,18)
• InChIKey: PTAOZRLYZMJCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.791635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0414019
• LogD (pH = 7.4): 1.0482079
• Log P: 1.0498581
• 摩尔折射率: 92.4131 cm^3
• 极化性: 31.342258 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.56
• LOG S: -1.84
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3