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

• ChemBase编号: 705547
• 分子式: C10H13N5OS
• 平均质量: 251.30812
• 单一同位素质量: 251.08408106
• SMILES: c1(nnn(c1)CC)NC(=O)NCc1cscc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCc1cscc1
• InChI: InChI=1S/C10H13N5OS/c1-2-15-6-9(13-14-15)12-10(16)11-5-8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3,(H2,11,12,16)
• InChIKey: JWQLXDJGUUANHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.914911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6042497
• LogD (pH = 7.4): 1.6041254
• Log P: 1.6042515
• 摩尔折射率: 78.5353 cm^3
• 极化性: 24.212452 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.45
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4