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

• ChemBase编号: 332443
• 分子式: C12H17N7OS
• 平均质量: 307.37468
• 单一同位素质量: 307.1215292
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H17N7OS/c1-19-10(6-9(17-19)8-2-3-8)15-12(20)13-4-5-21-11-7-14-18-16-11/h6-8H,2-5H2,1H3,(H2,13,15,20)(H,14,16,18)
• InChIKey: RENXTSSDRIFOHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5638766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7082942
• LogD (pH = 7.4): 0.49269494
• Log P: 0.7122559
• 摩尔折射率: 92.9906 cm^3
• 极化性: 30.141045 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 1.28
• LOG S: -2.54
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6