1-(3-cyano-4-ethoxyphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 713101
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1[nH]c(cc1CNC(=O)Nc1cc(C#N)c(cc1)OCC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccc(c(c1)C#N)OCC
• InChI: InChI=1S/C16H19N5O3/c1-3-24-15-5-4-12(6-11(15)8-17)19-16(22)18-9-13-7-14(10-23-2)21-20-13/h4-7H,3,9-10H2,1-2H3,(H,20,21)(H2,18,19,22)
• InChIKey: AHKSGADUKSPWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-ethoxyphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC传统名: 1-(3-cyano-4-ethoxyphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• 别名: N-(3-cyano-4-ethoxyphenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.774162
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.062188
• LogD (pH = 7.4): 1.062208
• Log P: 1.0622264
• 摩尔折射率: 90.6502 cm^3
• 极化性: 33.351765 Å^3
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 7