N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 406312
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: n12c(nc(cc1NCCSc1nc(n[nH]1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1n[nH]c(n1)SCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H17N7S/c1-12-20-17(23-22-12)25-10-9-18-16-11-14(13-5-3-2-4-6-13)21-15-7-8-19-24(15)16/h2-8,11,18H,9-10H2,1H3,(H,20,22,23)
• InChIKey: CJPYMBTWZCXBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 8.357579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3755858
• LogD (pH = 7.4): 3.3321438
• Log P: 3.376225
• 摩尔折射率: 111.9952 cm^3
• 极化性: 38.506428 Å^3
• 极化表面积: 83.79 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: 2
• Log P: 2.82
• LOG S: -4.17
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 6