2-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 537678
• 分子式: C28H27N5O
• 平均质量: 449.54688
• 单一同位素质量: 449.22156051
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCc1[nH]c(=O)c2c(n1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCc1nc2ccccc2c(=O)[nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C28H27N5O/c1-19-10-12-23(13-11-19)33-18-22(27(32-33)21-7-5-6-20(2)16-21)17-29-15-14-26-30-25-9-4-3-8-24(25)28(34)31-26/h3-13,16,18,29H,14-15,17H2,1-2H3,(H,30,31,34)
• InChIKey: JCQOCYPBXAIEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]-3H-quinazolin-4-one
• 别名: 2-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 10.003081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2639685
• LogD (pH = 7.4): 3.5562155
• Log P: 5.0211115
• 摩尔折射率: 138.0445 cm^3
• 极化性: 53.25171 Å^3
• 极化表面积: 71.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.62
• LOG S: -7.05
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7