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

• ChemBase编号: 453407
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(sc(nn1)CCOCC)NC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H22N6O2S/c1-3-26-12-9-16-21-22-17(27-16)20-18(25)23(2)13-14-7-4-5-8-15(14)24-11-6-10-19-24/h4-8,10-11H,3,9,12-13H2,1-2H3,(H,20,22,25)
• InChIKey: GCVMKRZTRGJKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.284668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1370502
• LogD (pH = 7.4): 2.136576
• Log P: 2.1371143
• 摩尔折射率: 107.512 cm^3
• 极化性: 39.788467 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8