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

• ChemBase编号: 423620
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C18H23N7O/c1-13(2)10-16-21-17(24-23-16)22-18(26)19-11-14-6-3-4-7-15(14)12-25-9-5-8-20-25/h3-9,13H,10-12H2,1-2H3,(H3,19,21,22,23,24,26)
• InChIKey: FZJHAECEKSCBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.660951
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1377144
• LogD (pH = 7.4): 2.1177986
• Log P: 2.1384096
• 摩尔折射率: 113.4845 cm^3
• 极化性: 37.33979 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7