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

• ChemBase编号: 728101
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H23N7O/c1-13(2)25-14(3)21-17(23-25)22-18(26)19-9-16-10-20-24(12-16)11-15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3,(H2,19,22,23,26)
• InChIKey: HOEVMFVZUXLBEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2943988
• LogD (pH = 7.4): 2.2944448
• Log P: 2.2944672
• 摩尔折射率: 124.2546 cm^3
• 极化性: 37.25041 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: 2.48
• LOG S: -3.89
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6