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

• ChemBase编号: 690994
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H29N7O/c1-18(2,3)14-10-15(24(4)23-14)21-17(26)19-11-16-22-20-12-25(16)13-8-6-5-7-9-13/h10,12-13H,5-9,11H2,1-4H3,(H2,19,21,26)
• InChIKey: XMVOIZIJNVFJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.306204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2904162
• LogD (pH = 7.4): 2.2908034
• Log P: 2.290809
• 摩尔折射率: 113.9665 cm^3
• 极化性: 37.99417 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5