1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}urea

• ChemBase编号: 584748
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(NC(=O)N(Cc2c(n3nccc3)cccc2)C)snc1C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)Nc1snc(n1)C
• InChI: InChI=1S/C15H16N6OS/c1-11-17-14(23-19-11)18-15(22)20(2)10-12-6-3-4-7-13(12)21-9-5-8-16-21/h3-9H,10H2,1-2H3,(H,17,18,19,22)
• InChIKey: SCIHIZIJMJGXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}urea
• IUPAC传统名: 1-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[2-(pyrazol-1-yl)phenyl]methyl}urea
• 别名: N-methyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.232923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.631193
• LogD (pH = 7.4): 2.630647
• Log P: 2.6312633
• 摩尔折射率: 91.4848 cm^3
• 极化性: 33.567368 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4