3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 574526
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C18H23N7O/c1-4-15(16-9-10-19-25(16)3)22-18(26)21-14-7-5-13(6-8-14)11-17-20-12(2)23-24-17/h5-10,15H,4,11H2,1-3H3,(H,20,23,24)(H2,21,22,26)
• InChIKey: GSEXLMHUCBKTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-[1-(2-methylpyrazol-3-yl)propyl]urea
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.241584
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1110734
• LogD (pH = 7.4): 1.1139728
• Log P: 1.114066
• 摩尔折射率: 113.605 cm^3
• 极化性: 37.254498 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 0.79
• LOG S: -2.45
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6