4-methyl-3-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 600337
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n1(c(=O)[nH]nc1CCn1c(c2oc(c3n[nH]cc3)cc2)ncc1)C
• Canonical SMILES: Cn1c(n[nH]c1=O)CCn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N7O2/c1-21-13(19-20-15(21)23)5-8-22-9-7-16-14(22)12-3-2-11(24-12)10-4-6-17-18-10/h2-4,6-7,9H,5,8H2,1H3,(H,17,18)(H,20,23)
• InChIKey: HESIAEKATMWVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-methyl-5-(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}ethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-methyl-5-(2-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.281084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9370438
• LogD (pH = 7.4): 1.0211438
• Log P: 1.022889
• 摩尔折射率: 95.9337 cm^3
• 极化性: 33.54546 Å^3
• 极化表面积: 104.34 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: 2
• Log P: -1.24
• LOG S: -1.82
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5