4-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 359361
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1n(ccc1c1cc(c2nc(ncc2)SC)ccc1)Cc1noc(c1)C
• Canonical SMILES: CSc1nccc(n1)c1cccc(c1)c1ccn(n1)Cc1noc(c1)C
• InChI: InChI=1S/C19H17N5OS/c1-13-10-16(23-25-13)12-24-9-7-18(22-24)15-5-3-4-14(11-15)17-6-8-20-19(21-17)26-2/h3-11H,12H2,1-2H3
• InChIKey: ZGAKURWTKRPJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)-2-(methylsulfanyl)pyrimidine
• 别名: 4-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.22038
• LogD (pH = 7.4): 4.2207966
• Log P: 4.220802
• 摩尔折射率: 114.5411 cm^3
• 极化性: 41.281708 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.6
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5