1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-5-yl]ethan-1-one

• ChemBase编号: 251991
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c12n(nc(c2C(=O)C)C)c2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c2c(C(=O)C)c(nn2c2c1cccc2)C
• InChI: InChI=1S/C15H15N3O/c1-4-9-17-12-7-5-6-8-13(12)18-15(17)14(11(3)19)10(2)16-18/h4-8H,1,9H2,2-3H3
• InChIKey: AVOOUSLOTSWBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-7-(prop-2-en-1-yl)-2,3,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-5-yl]ethanone
• 别名: 1-(4-allyl-2-methyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)ethanone

登记号

• MDL号: MFCD01455393
• PubChem SID: 164307901
• PubChem CID: 781039

理论计算性质

• Acid pKa: 14.827173
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5538862
• LogD (pH = 7.4): 2.553888
• Log P: 2.5538883
• 摩尔折射率: 85.0135 cm^3
• 极化性: 29.286493 Å^3
• 极化表面积: 39.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 85 - 87°C
• 疏水性(logP): 3.16

产品相关信息

• 纯度: 95%