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

• ChemBase编号: 323259
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n(cnc1c1ccccc1)C(c1[nH]c(=O)[nH]n1)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1c(ncn1C(c1n[nH]c(=O)[nH]1)C)c1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-3-10-25-11-9-20-18(25)16-15(14-7-5-4-6-8-14)21-12-26(16)13(2)17-22-19(27)24-23-17/h4-9,11-13H,3,10H2,1-2H3,(H2,22,23,24,27)
• InChIKey: NPCRLZMRCWCJNR-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• LOG S: -3.73
• 极化表面积: 97.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.2

JChem

• 摩尔折射率: 111.8773 cm^3
• 极化性: 40.326057 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.344904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.454717
• LogD (pH = 7.4): 2.702453
• Log P: 2.7510703