1-(3-methoxy-4-methylphenyl)-3-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 399017
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(c(cc1)C)OC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)OC)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H28N4O3/c1-13-7-8-16(11-18(13)26-6)20-19(24)23(9-10-25-5)12-17-14(2)21-22(4)15(17)3/h7-8,11H,9-10,12H2,1-6H3,(H,20,24)
• InChIKey: MHWSRKNJCSAUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)-3-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)-3-(2-methoxyethyl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-(2-methoxyethyl)-N'-(3-methoxy-4-methylphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.347393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1147318
• LogD (pH = 7.4): 2.1167755
• Log P: 2.116802
• 摩尔折射率: 115.1962 cm^3
• 极化性: 38.54037 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7