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

• ChemBase编号: 561123
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N(Cc2cscc2)CCOC)ccc1)C
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1C)c1nncn1C)Cc1cscc1
• InChI: InChI=1S/C19H23N5O2S/c1-14-16(18-22-20-13-23(18)2)5-4-6-17(14)21-19(25)24(8-9-26-3)11-15-7-10-27-12-15/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,21,25)
• InChIKey: IVSUKPIZCSAIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4653294
• LogD (pH = 7.4): 2.465644
• Log P: 2.4656484
• 摩尔折射率: 120.3635 cm^3
• 极化性: 40.543606 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: 2.6
• LOG S: -4.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7