2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase编号: 791573
• 分子式: C22H21N5O4
• 平均质量: 419.43324
• 单一同位素质量: 419.15935418
• SMILES: C1(=O)N(c2c(C(=O)NCc3cn(nc3)c3c(OC)cccc3)cccc2)CCC(=O)N1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C22H21N5O4/c1-31-19-9-5-4-8-18(19)27-14-15(13-24-27)12-23-21(29)16-6-2-3-7-17(16)26-11-10-20(28)25-22(26)30/h2-9,13-14H,10-12H2,1H3,(H,23,29)(H,25,28,30)
• InChIKey: MHNOLUDBHREQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.123678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3953327
• LogD (pH = 7.4): 1.395282
• Log P: 1.3953635
• 摩尔折射率: 113.8324 cm^3
• 极化性: 43.259434 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.97
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6