3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(piperidin-3-yl)urea

• ChemBase编号: 563830
• 分子式: C10H18N6O
• 平均质量: 238.28952
• 单一同位素质量: 238.15420923
• SMILES: n1c(nn(c1C)C)NC(=O)NC1CNCCC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NC1CCCNC1
• InChI: InChI=1S/C10H18N6O/c1-7-12-9(15-16(7)2)14-10(17)13-8-4-3-5-11-6-8/h8,11H,3-6H2,1-2H3,(H2,13,14,15,17)
• InChIKey: CFLZUWKRIZJGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 76.8942 cm^3
• 极化性: 24.019842 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.68726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.430009
• LogD (pH = 7.4): -2.3485537
• Log P: -0.254561

Provided by Chembridge

• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.25