4-(1-phenyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase编号: 617219
• 分子式: C17H16N8S
• 平均质量: 364.42754
• 单一同位素质量: 364.12186355
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCSc1[nH]nnc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H16N8S/c1-2-4-14(5-3-1)25-12-13(10-21-25)15-6-7-18-17(22-15)19-8-9-26-16-11-20-24-23-16/h1-7,10-12H,8-9H2,(H,18,19,22)(H,20,23,24)
• InChIKey: RBUZPRACHVCMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-phenylpyrazol-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-phenyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 7.5638986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.49712
• LogD (pH = 7.4): 2.2834616
• Log P: 2.5030456
• 摩尔折射率: 104.3368 cm^3
• 极化性: 39.98027 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.51
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7