3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea

• ChemBase编号: 584942
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1n(C)nc(c1C)CC)C
• InChI: InChI=1S/C17H25N5O2/c1-7-14-12(4)15(22(5)21-14)20-17(23)18-9-13-10(2)8-11(3)19-16(13)24-6/h8H,7,9H2,1-6H3,(H2,18,20,23)
• InChIKey: BLLHFRAPLPPSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea
• IUPAC传统名: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.911507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5250263
• LogD (pH = 7.4): 2.5515943
• Log P: 2.5519438
• 摩尔折射率: 105.7758 cm^3
• 极化性: 35.04423 Å^3
• 极化表面积: 81.07 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: 2.98
• LOG S: -4.16
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5