3-(2-methoxyethyl)-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 566282
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)N(Cc2sc(cc2)C)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)c1nncn1C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H23N5O2S/c1-14-4-9-17(27-14)12-24(10-11-26-3)19(25)21-16-7-5-15(6-8-16)18-22-20-13-23(18)2/h4-9,13H,10-12H2,1-3H3,(H,21,25)
• InChIKey: BAGHLJHAEWZTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-N'-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.919034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7301912
• LogD (pH = 7.4): 2.7305217
• Log P: 2.7305272
• 摩尔折射率: 120.1627 cm^3
• 极化性: 40.54184 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7