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

• ChemBase编号: 492895
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12nc(c3cc(n[nH]3)C(C)(C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-14(2,3)10-7-9(18-19-10)12-16-8-5-4-6-15-13(20)11(8)17-12/h7H,4-6H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: BLBSGBUBENTMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.339607
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7423005
• LogD (pH = 7.4): 1.7021646
• Log P: 1.7433553
• 摩尔折射率: 87.5184 cm^3
• 极化性: 29.146091 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2