4-[({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 672732
• 分子式: C27H25N5O
• 平均质量: 435.5203
• 单一同位素质量: 435.20591045
• SMILES: n1(nc(c(c1)CNCc1n[nH]c(=O)c2c1cccc2)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCc1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C27H25N5O/c1-18-12-13-19(2)25(14-18)32-17-21(26(31-32)20-8-4-3-5-9-20)15-28-16-24-22-10-6-7-11-23(22)27(33)30-29-24/h3-14,17,28H,15-16H2,1-2H3,(H,30,33)
• InChIKey: HPBWXBHHGOZRRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.036092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1483727
• LogD (pH = 7.4): 4.8067446
• Log P: 5.2136946
• 摩尔折射率: 131.9515 cm^3
• 极化性: 51.412476 Å^3
• 极化表面积: 71.31 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: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -6.66
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6