4-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 553364
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n1[nH]c(=O)c2c(c1CNCc1c(n[nH]c1)c1ccc(cc1)F)cccc2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H16FN5O/c20-14-7-5-12(6-8-14)18-13(10-22-24-18)9-21-11-17-15-3-1-2-4-16(15)19(26)25-23-17/h1-8,10,21H,9,11H2,(H,22,24)(H,25,26)
• InChIKey: OBVFGGPPVJKLSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.035962
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44894823
• LogD (pH = 7.4): 2.1184976
• Log P: 2.5479193
• 摩尔折射率: 97.4112 cm^3
• 极化性: 37.188778 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5