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

• ChemBase编号: 540807
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(ncnn1C)C(NC(=O)Nc1ccc(n2nccc2)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H23N7O/c1-13(2)11-16(17-19-12-21-24(17)3)23-18(26)22-14-5-7-15(8-6-14)25-10-4-9-20-25/h4-10,12-13,16H,11H2,1-3H3,(H2,22,23,26)
• InChIKey: XYLGMARQXIAASC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.65357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5486615
• LogD (pH = 7.4): 2.5487583
• Log P: 2.5487597
• 摩尔折射率: 113.0407 cm^3
• 极化性: 38.06634 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: 2.08
• LOG S: -3.55
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6