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

• ChemBase编号: 856817
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(n2ncnc2)ccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cccc(c1)n1ncnc1)C
• InChI: InChI=1S/C18H23N7O/c1-4-8-24-14(3)17(13(2)23-24)10-20-18(26)22-15-6-5-7-16(9-15)25-12-19-11-21-25/h5-7,9,11-12H,4,8,10H2,1-3H3,(H2,20,22,26)
• InChIKey: QPPSOSDQAFEOOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8609499
• LogD (pH = 7.4): 1.8629545
• Log P: 1.8629806
• 摩尔折射率: 114.56 cm^3
• 极化性: 37.907772 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6