1-(2,6-dimethylpyridin-3-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 841369
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H16N6OS/c1-8-3-4-10(9(2)15-8)16-12(19)13-5-6-20-11-7-14-18-17-11/h3-4,7H,5-6H2,1-2H3,(H2,13,16,19)(H,14,17,18)
• InChIKey: ZNRVZJSJTPCHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-(2,6-dimethylpyridin-3-yl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.57132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1419221
• LogD (pH = 7.4): 0.0987583
• Log P: 0.2007208
• 摩尔折射率: 79.8693 cm^3
• 极化性: 29.44524 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.67
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5