1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 607730
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCc1cnn(c1C)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-4-6-14(7-5-11)25-10-15-21-22-17(26-15)20-16(24)18-8-13-9-19-23(3)12(13)2/h4-7,9H,8,10H2,1-3H3,(H2,18,20,22,24)
• InChIKey: AMJSPDWHJWTDLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0654197
• LogD (pH = 7.4): 2.0650487
• Log P: 2.065667
• 摩尔折射率: 113.4086 cm^3
• 极化性: 37.141064 Å^3
• 极化表面积: 93.96 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: 2.21
• LOG S: -3.8
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6