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

• ChemBase编号: 857114
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C13H19N7O/c1-9(6-20-8-14-7-15-20)16-13(21)17-12-5-11(10-3-4-10)18-19(12)2/h5,7-10H,3-4,6H2,1-2H3,(H2,16,17,21)
• InChIKey: FVGYMRGFMKBYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.321816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48848477
• LogD (pH = 7.4): 0.48903298
• Log P: 0.4890405
• 摩尔折射率: 101.2271 cm^3
• 极化性: 28.901815 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: 0.36
• LOG S: -1.62
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5