3-(1-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 476087
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(n(C(c2[nH]c(=O)[nH]n2)C)ccn1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1c1nccn1C(c1n[nH]c(=O)[nH]1)C)Cn1cncn1
• InChI: InChI=1S/C18H20N8O/c1-11-6-12(2)15(7-14(11)8-25-10-19-9-21-25)17-20-4-5-26(17)13(3)16-22-18(27)24-23-16/h4-7,9-10,13H,8H2,1-3H3,(H2,22,23,24,27)
• InChIKey: RSLIEIGLQCEAFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.346804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7288018
• LogD (pH = 7.4): 2.2432308
• Log P: 2.3061132
• 摩尔折射率: 122.884 cm^3
• 极化性: 37.93822 Å^3
• 极化表面积: 102.02 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: 0.04
• LOG S: -3.2
• 极化表面积: 110.07 Å^2
• 可自由旋转的化学键: 5