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

• ChemBase编号: 581683
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c2n(ccn2)C)c(ncn1CCc1[nH]c(=O)[nH]n1)c1ccccc1
• Canonical SMILES: Cn1ccnc1c1n(cnc1c1ccccc1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H17N7O/c1-23-10-8-18-16(23)15-14(12-5-3-2-4-6-12)19-11-24(15)9-7-13-20-17(25)22-21-13/h2-6,8,10-11H,7,9H2,1H3,(H2,20,21,22,25)
• InChIKey: PTPNVUHULLNDFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.561373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2222973
• LogD (pH = 7.4): 1.5071285
• Log P: 1.5399883
• 摩尔折射率: 102.8102 cm^3
• 极化性: 36.560802 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 0.78
• LOG S: -2.31
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 5