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

• ChemBase编号: 554519
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)C(c1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H16FN5O/c1-11(17-15-5-3-4-6-16(15)19(26)23-22-17)18-21-12(2)24-25(18)14-9-7-13(20)8-10-14/h3-11H,1-2H3,(H,23,26)
• InChIKey: FPLBZHQQEVCGIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.047671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.623269
• LogD (pH = 7.4): 3.6232026
• Log P: 3.623292
• 摩尔折射率: 97.1465 cm^3
• 极化性: 35.885258 Å^3
• 极化表面积: 72.17 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: 1
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3