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

• ChemBase编号: 718623
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc2c([nH]1)CCCNC2=O)c1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nncn1CCc1ccccc1
• InChI: InChI=1S/C17H18N6O/c24-17-14-13(7-4-9-18-17)20-15(21-14)16-22-19-11-23(16)10-8-12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H,18,24)(H,20,21)
• InChIKey: RHKWBOIRGALTOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.058653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1132369
• LogD (pH = 7.4): 0.7227158
• Log P: 1.1236972
• 摩尔折射率: 113.0603 cm^3
• 极化性: 33.455387 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -3.77
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4