1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 488789
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc(nn1c1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-14-4-6-16(7-5-14)25-18(10-15(2)23-25)22-19(26)21-12-17-11-20-13-24(17)8-9-27-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,21,22,26)
• InChIKey: IOPQTHJIRQDBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]urea
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.991732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1515323
• LogD (pH = 7.4): 1.5922593
• Log P: 1.6236925
• 摩尔折射率: 105.1272 cm^3
• 极化性: 39.492374 Å^3
• 极化表面积: 86.0 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: 2
• Log P: 1.75
• LOG S: -3.38
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7