3-(2-hydroxyethyl)-1-(2-methoxy-6-methylphenyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 465493
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1c(OC)cccc1C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1c(C)cccc1OC)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N4O3/c1-12-7-6-8-16(25-5)17(12)19-18(24)22(9-10-23)11-15-13(2)20-21(4)14(15)3/h6-8,23H,9-11H2,1-5H3,(H,19,24)
• InChIKey: WTJGWULUDQRUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-1-(2-methoxy-6-methylphenyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-(2-hydroxyethyl)-1-(2-methoxy-6-methylphenyl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-(2-hydroxyethyl)-N'-(2-methoxy-6-methylphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.955316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4716051
• LogD (pH = 7.4): 1.4736379
• Log P: 1.4736756
• 摩尔折射率: 110.445 cm^3
• 极化性: 36.63389 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6