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

• ChemBase编号: 365384
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(nc2c([nH]1)CCCNC2=O)c1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H16N6O/c1-2-6-18-7-14-17-11(18)10-15-8-4-3-5-13-12(19)9(8)16-10/h7H,2-6H2,1H3,(H,13,19)(H,15,16)
• InChIKey: CWCUTNRTDPGANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propyl-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-propyl-1,2,4-triazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(4-propyl-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: 7.059151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.020555759
• LogD (pH = 7.4): -0.41085133
• Log P: -0.010106818
• 摩尔折射率: 92.9653 cm^3
• 极化性: 25.825476 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: -0.1
• LOG S: -2.27
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3