N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 720931
• 分子式: C24H22FN5O2
• 平均质量: 431.4621832
• 单一同位素质量: 431.17575319
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1nc(c3c(c1=O)cccc3)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C24H22FN5O2/c1-15-16-7-2-3-8-17(16)24(32)29(28-15)14-23(31)27-20-10-6-12-21-18(20)13-26-30(21)22-11-5-4-9-19(22)25/h2-5,7-9,11,13,20H,6,10,12,14H2,1H3,(H,27,31)
• InChIKey: NRSGCEDKJLNYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.936042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.659231
• LogD (pH = 7.4): 2.659305
• Log P: 2.659307
• 摩尔折射率: 119.1005 cm^3
• 极化性: 44.62427 Å^3
• 极化表面积: 79.59 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -6.88
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4