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

• ChemBase编号: 828158
• 分子式: C25H21N5O
• 平均质量: 407.46714
• 单一同位素质量: 407.17461032
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=c1n(Cc2[nH]nc(n2)CCc2ccccc2)nc(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C25H21N5O/c31-25-21-14-8-7-13-20(21)24(19-11-5-2-6-12-19)29-30(25)17-23-26-22(27-28-23)16-15-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,26,27,28)
• InChIKey: IDAIOYGDPDGYGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.229067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2482977
• LogD (pH = 7.4): 5.1912737
• Log P: 5.249501
• 摩尔折射率: 121.8141 cm^3
• 极化性: 45.049553 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6