3-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase编号: 431465
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)N(Cc2n[nH]c(c2)CCC)C)cc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C19H24N6O/c1-4-5-16-12-17(23-22-16)13-24(3)19(26)21-15-6-8-18(9-7-15)25-11-10-20-14(25)2/h6-12H,4-5,13H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: TYABDRVHENJCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-[4-(2-methylimidazol-1-yl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• 别名: N-methyl-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.249337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5354477
• LogD (pH = 7.4): 2.3535564
• Log P: 2.4877734
• 摩尔折射率: 113.8327 cm^3
• 极化性: 38.876057 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6