1-[3-(dimethylamino)phenyl]-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 687467
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1[nH]c(cc1CNC(=O)Nc1cc(N(C)C)ccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C15H21N5O2/c1-20(2)14-6-4-5-11(8-14)17-15(21)16-9-12-7-13(10-22-3)19-18-12/h4-8H,9-10H2,1-3H3,(H,18,19)(H2,16,17,21)
• InChIKey: AQCPPLORDMVZTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.768819
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0934849
• LogD (pH = 7.4): 1.1147412
• Log P: 1.1150374
• 摩尔折射率: 88.1454 cm^3
• 极化性: 31.952515 Å^3
• 极化表面积: 82.28 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: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.41
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6