2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 772377
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(ccn2)CCN2N=C(CCC2=O)c2ccccc2)c(nc[nH]1)C
• Canonical SMILES: O=C1CCC(=NN1CCn1ccnc1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-14-18(22-13-21-14)19-20-9-10-24(19)11-12-25-17(26)8-7-16(23-25)15-5-3-2-4-6-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,21,22)
• InChIKey: RJRDTVGGDFYMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 12.190201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5218952
• LogD (pH = 7.4): 1.0765467
• Log P: 1.0905885
• 摩尔折射率: 108.996 cm^3
• 极化性: 37.822052 Å^3
• 极化表面积: 79.17 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 79.17 Å^2
• 可自由旋转的化学键: 5