3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 840457
• 分子式: C11H15N5OS
• 平均质量: 265.3347
• 单一同位素质量: 265.09973113
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C11H15N5OS/c1-8-12-10(14-16(8)3)13-11(17)15(2)6-9-4-5-18-7-9/h4-5,7H,6H2,1-3H3,(H,13,14,17)
• InChIKey: CLFAHHDURHNAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
• 别名: N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.649555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3728683
• LogD (pH = 7.4): 1.3728458
• Log P: 1.372869
• 摩尔折射率: 83.5737 cm^3
• 极化性: 25.959276 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3