1-(2-cycloheptylethyl)-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 416225
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(ncn(n1)CCC)NC(=O)NCCC1CCCCCC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCCC1CCCCCC1
• InChI: InChI=1S/C15H27N5O/c1-2-11-20-12-17-14(19-20)18-15(21)16-10-9-13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,16,18,19,21)
• InChIKey: KFZCXRPZYJFNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cycloheptylethyl)-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(2-cycloheptylethyl)-3-(1-propyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2-cycloheptylethyl)-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.684428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.32601
• LogD (pH = 7.4): 3.325989
• Log P: 3.3260105
• 摩尔折射率: 96.8145 cm^3
• 极化性: 31.73534 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.52
• LOG S: -5.2
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6