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

• ChemBase编号: 549034
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c12nc(c3n[nH]c(c3)COC)[nH]c1CCCNC2=O
• Canonical SMILES: COCc1[nH]nc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H15N5O2/c1-19-6-7-5-9(17-16-7)11-14-8-3-2-4-13-12(18)10(8)15-11/h5H,2-4,6H2,1H3,(H,13,18)(H,14,15)(H,16,17)
• InChIKey: XSTGAZXXESRIJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.564013
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.070719905
• LogD (pH = 7.4): -0.117626026
• Log P: 0.07407574
• 摩尔折射率: 80.4196 cm^3
• 极化性: 26.280018 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 0.13
• LOG S: -1.49
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3