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

• ChemBase编号: 475193
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: n1c(n[nH]c1NC(=O)N(Cc1nc2c(nc1)cccc2)C)c1occc1
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C17H15N7O2/c1-24(10-11-9-18-12-5-2-3-6-13(12)19-11)17(25)21-16-20-15(22-23-16)14-7-4-8-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23,25)
• InChIKey: QIZBQCSMNYRYQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.850026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4411707
• LogD (pH = 7.4): 1.8431541
• Log P: 2.4596307
• 摩尔折射率: 105.0107 cm^3
• 极化性: 36.59778 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.44
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 4