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

• ChemBase编号: 339451
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)NC(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C20H25N7O/c1-14-11-19(27(25-14)18-5-3-4-6-18)24-20(28)23-15(2)16-7-9-17(10-8-16)26-13-21-12-22-26/h7-13,15,18H,3-6H2,1-2H3,(H2,23,24,28)
• InChIKey: RBYJMSCDENWFSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2719555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.644055
• LogD (pH = 7.4): 2.6446488
• Log P: 2.644657
• 摩尔折射率: 120.223 cm^3
• 极化性: 40.94093 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: 2.92
• LOG S: -4.46
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5