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

• ChemBase编号: 460385
• 分子式: C13H15N7O2
• 平均质量: 301.3039
• 单一同位素质量: 301.12872276
• SMILES: n1c(n[nH]c1NC(=O)N(Cc1n[nH]c(c1)C)C)c1occc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C13H15N7O2/c1-8-6-9(17-16-8)7-20(2)13(21)15-12-14-11(18-19-12)10-4-3-5-22-10/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18,19,21)
• InChIKey: ZJXIOIZSUDASDC-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-[(5-methyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC传统名: 3-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-methyl-1H-pyrazol-3-yl)methyl]urea
• 别名: N'-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 6.8500323
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5971389
• LogD (pH = 7.4): 0.9992553
• Log P: 1.6157339
• 摩尔折射率: 92.4554 cm^3
• 极化性: 29.514877 Å^3
• 极化表面积: 115.73 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: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.43
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 4