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

• ChemBase编号: 786357
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCCc2c([nH]nc2C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N7O/c1-11-16(12(2)23-22-11)8-5-9-19-18(26)21-15-7-4-6-14(10-15)17-20-13(3)24-25-17/h4,6-7,10H,5,8-9H2,1-3H3,(H,22,23)(H2,19,21,26)(H,20,24,25)
• InChIKey: JEFXKUOIBXKTLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522076
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2579738
• LogD (pH = 7.4): 1.2624652
• Log P: 1.2628185
• 摩尔折射率: 114.6049 cm^3
• 极化性: 37.920753 Å^3
• 极化表面积: 111.38 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: 4
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 6