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

• ChemBase编号: 503095
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: n1c(n[nH]c1NC(=O)N(Cc1n[nH]c(c1)CCC)C)c1occc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1[nH]nc(n1)c1ccco1)C
• InChI: InChI=1S/C15H19N7O2/c1-3-5-10-8-11(19-18-10)9-22(2)15(23)17-14-16-13(20-21-14)12-6-4-7-24-12/h4,6-8H,3,5,9H2,1-2H3,(H,18,19)(H2,16,17,20,21,23)
• InChIKey: VZSCQJOLKIUZLQ-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-propyl-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-propyl-1H-pyrazol-3-yl)methyl]urea
• 别名: N'-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 6.850031
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5106094
• LogD (pH = 7.4): 1.9127038
• Log P: 2.529182
• 摩尔折射率: 101.5804 cm^3
• 极化性: 33.174503 Å^3
• 极化表面积: 115.73 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: 3
• Log P: 2.27
• LOG S: -3.54
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 6