3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 595152
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H23N7O/c1-11-6-5-7-15(8-11)10-25-17(12(2)9-19-25)22-18(26)20-13(3)16-21-14(4)23-24-16/h5-9,13H,10H2,1-4H3,(H2,20,22,26)(H,21,23,24)
• InChIKey: LIWYDQIZZKJSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.026882
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.904193
• LogD (pH = 7.4): 2.8948061
• Log P: 2.9046571
• 摩尔折射率: 113.2655 cm^3
• 极化性: 37.175694 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5