3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 338308
• 分子式: C16H20N8OS
• 平均质量: 372.448
• 单一同位素质量: 372.1480783
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(Nc1n(C)nc(c1C)c1ccccc1)NCCSc1nnnn1C
• InChI: InChI=1S/C16H20N8OS/c1-11-13(12-7-5-4-6-8-12)20-23(2)14(11)18-15(25)17-9-10-26-16-19-21-22-24(16)3/h4-8H,9-10H2,1-3H3,(H2,17,18,25)
• InChIKey: GTZKVZOXNZJYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-(2,4-dimethyl-5-phenylpyrazol-3-yl)-1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.87529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3986416
• LogD (pH = 7.4): 2.3987024
• Log P: 2.3987033
• 摩尔折射率: 126.4575 cm^3
• 极化性: 38.97639 Å^3
• 极化表面积: 102.55 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: 2
• Log P: 2.44
• LOG S: -4.0
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6