1-[(2,3-dimethoxyphenyl)methyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 564469
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C15H20N4O3/c1-10-12(9-19(2)18-10)17-15(20)16-8-11-6-5-7-13(21-3)14(11)22-4/h5-7,9H,8H2,1-4H3,(H2,16,17,20)
• InChIKey: CQMSZKAHSHOOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)urea
• 别名: N-(2,3-dimethoxybenzyl)-N'-(1,3-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.292437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0692078
• LogD (pH = 7.4): 1.0693916
• Log P: 1.0694475
• 摩尔折射率: 95.5283 cm^3
• 极化性: 31.336794 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.67
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5