2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 482387
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=c1n(Cc2[nH]nc(n2)C2CC2)nc(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H17N5O/c26-20-16-9-5-4-8-15(16)18(13-6-2-1-3-7-13)24-25(20)12-17-21-19(23-22-17)14-10-11-14/h1-9,14H,10-12H2,(H,21,22,23)
• InChIKey: RSEDFDGRMFIIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8127813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.735942
• LogD (pH = 7.4): 3.6010928
• Log P: 3.7383416
• 摩尔折射率: 99.8904 cm^3
• 极化性: 36.642384 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4