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

• ChemBase编号: 399095
• 分子式: C11H13N7O
• 平均质量: 259.26722
• 单一同位素质量: 259.11815807
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)[nH]n2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H13N7O/c1-7-9(14-6-13-7)10-12-3-5-18(10)4-2-8-15-11(19)17-16-8/h3,5-6H,2,4H2,1H3,(H,13,14)(H2,15,16,17,19)
• InChIKey: CLTOCFGQNCPEFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.561891
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1570655
• LogD (pH = 7.4): -0.62629515
• Log P: -0.5853933
• 摩尔折射率: 77.7408 cm^3
• 极化性: 25.667084 Å^3
• 极化表面积: 99.99 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: 4
• 质子供体: 3
• Log P: -0.93
• LOG S: -1.61
• 极化表面积: 108.04 Å^2
• 可自由旋转的化学键: 4