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

• ChemBase编号: 719049
• 分子式: C9H11N5OS
• 平均质量: 237.28154
• 单一同位素质量: 237.068431
• SMILES: c1(ncn(n1)C)NC(=O)NCc1cscc1
• Canonical SMILES: O=C(Nc1ncn(n1)C)NCc1cscc1
• InChI: InChI=1S/C9H11N5OS/c1-14-6-11-8(13-14)12-9(15)10-4-7-2-3-16-5-7/h2-3,5-6H,4H2,1H3,(H2,10,12,13,15)
• InChIKey: QZKCRMQISOZYIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.676604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0261278
• LogD (pH = 7.4): 1.0261064
• Log P: 1.0261282
• 摩尔折射率: 74.2363 cm^3
• 极化性: 22.384293 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.14
• LOG S: -1.9
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3