3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea

• ChemBase编号: 363274
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)CC)NC(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H24N6O2/c1-2-22-12-15(19-20-22)18-16(23)17-9-13-5-3-7-21(10-13)11-14-6-4-8-24-14/h4,6,8,12-13H,2-3,5,7,9-11H2,1H3,(H2,17,18,23)
• InChIKey: LVUOJKHNVBQIGZ-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-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-1,2,3-triazol-4-yl)-1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-{[1-(2-furylmethyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.926194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3326976
• LogD (pH = 7.4): 0.43693036
• Log P: 1.4130198
• 摩尔折射率: 103.9907 cm^3
• 极化性: 34.230743 Å^3
• 极化表面积: 88.22 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.01
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 6