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

• ChemBase编号: 601962
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c1(nnn(c1)C)NC(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1nnn(c1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C13H19N5O2S/c1-10-4-5-11(21-10)8-18(6-7-20-3)13(19)14-12-9-17(2)16-15-12/h4-5,9H,6-8H2,1-3H3,(H,14,19)
• InChIKey: ZTUIUYAHQUOZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.857052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2024424
• LogD (pH = 7.4): 2.2023003
• Log P: 2.2024443
• 摩尔折射率: 94.5673 cm^3
• 极化性: 30.358133 Å^3
• 极化表面积: 72.28 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: 0.29
• LOG S: -3.01
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6