2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 587584
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1n(C2CC2)cnc1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1cncn1C1CC1
• InChI: InChI=1S/C15H14N4O/c20-15-14-4-2-1-3-11(14)7-17-19(15)9-13-8-16-10-18(13)12-5-6-12/h1-4,7-8,10,12H,5-6,9H2
• InChIKey: AIRYMUPOBORJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[(3-cyclopropylimidazol-4-yl)methyl]phthalazin-1-one
• 别名: 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96366805
• LogD (pH = 7.4): 1.3994411
• Log P: 1.4288098
• 摩尔折射率: 76.627 cm^3
• 极化性: 27.955254 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.73
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3