1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 626083
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c1([nH]c(nn1)C)NC(=O)NCC(c1occc1)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)Nc1nnc([nH]1)C)CC
• InChI: InChI=1S/C14H22N6O2/c1-4-20(5-2)11(12-7-6-8-22-12)9-15-14(21)17-13-16-10(3)18-19-13/h6-8,11H,4-5,9H2,1-3H3,(H3,15,16,17,18,19,21)
• InChIKey: ZHANLJFMWZVPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-N'-(5-methyl-4H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 8.871354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0815046
• LogD (pH = 7.4): -0.32963184
• Log P: 0.0338084
• 摩尔折射率: 85.7694 cm^3
• 极化性: 31.289486 Å^3
• 极化表面积: 99.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.02
• 极化表面积: 99.08 Å^2
• 可自由旋转的化学键: 7