2-(ethylsulfanyl)-5-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase编号: 628201
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c1(nnn(c1)Cc1cn(nc1)C(C)C)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nnn(c1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H19N7S/c1-4-23-15-16-6-13(7-17-15)14-10-21(20-19-14)8-12-5-18-22(9-12)11(2)3/h5-7,9-11H,4,8H2,1-3H3
• InChIKey: AKIDWHCRDYTQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{1-[(1-isopropylpyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-(ethylthio)-5-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6154647
• LogD (pH = 7.4): 2.6155436
• Log P: 2.6155446
• 摩尔折射率: 114.933 cm^3
• 极化性: 35.796734 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.88
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6