1-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 684675
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12n(cnn2)cccc1NC(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccn2c1nnc2)Cc1ccc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-12-5-6-13(24-12)10-20(8-9-23-2)16(22)18-14-4-3-7-21-11-17-19-15(14)21/h3-7,11H,8-10H2,1-2H3,(H,18,22)
• InChIKey: PESGGEALLNNBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 10.97296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3866553
• LogD (pH = 7.4): 1.3867418
• Log P: 1.3868545
• 摩尔折射率: 97.088 cm^3
• 极化性: 34.703148 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.88
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6