3-(1-ethoxyethyl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 348399
• 分子式: C11H15N3O2S
• 平均质量: 253.3207
• 单一同位素质量: 253.08849774
• SMILES: n1(c(n[nH]c1=O)C(OCC)C)Cc1sccc1
• Canonical SMILES: CCOC(c1n[nH]c(=O)n1Cc1cccs1)C
• InChI: InChI=1S/C11H15N3O2S/c1-3-16-8(2)10-12-13-11(15)14(10)7-9-5-4-6-17-9/h4-6,8H,3,7H2,1-2H3,(H,13,15)
• InChIKey: UWYIQDRBVFCHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethoxyethyl)-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-ethoxyethyl)-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(1-ethoxyethyl)-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.127839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0525281
• LogD (pH = 7.4): 2.0451813
• Log P: 2.0526228
• 摩尔折射率: 65.2607 cm^3
• 极化性: 24.970966 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.6
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5