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

• ChemBase编号: 708439
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1c(n[nH]c1NC(=O)N(Cc1c([nH]nc1)c1ccccc1)C)c1occc1
• Canonical SMILES: O=C(N(Cc1cn[nH]c1c1ccccc1)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H17N7O2/c1-25(11-13-10-19-22-15(13)12-6-3-2-4-7-12)18(26)21-17-20-16(23-24-17)14-8-5-9-27-14/h2-10H,11H2,1H3,(H,19,22)(H2,20,21,23,24,26)
• InChIKey: XTRBLIIWZYGQMQ-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-phenyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1-methyl-1-[(3-phenyl-2H-pyrazol-4-yl)methyl]urea
• 别名: N'-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 6.8501415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8141553
• LogD (pH = 7.4): 2.2162516
• Log P: 2.8326802
• 摩尔折射率: 112.8416 cm^3
• 极化性: 38.61434 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.19
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 5