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

• ChemBase编号: 515492
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2c(ncn2CCn2[nH]c(=O)ccc2=O)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-13-20-11-15(22-13)19-18(14-5-3-2-4-6-14)21-12-24(19)9-10-25-17(27)8-7-16(26)23-25/h2-8,11-12H,9-10H2,1H3,(H,20,22)(H,23,26)
• InChIKey: AFNWRDHUZZWIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-[2-(2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.825792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23364982
• LogD (pH = 7.4): 0.8872947
• Log P: 0.9073896
• 摩尔折射率: 100.29 cm^3
• 极化性: 40.117855 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 1.94
• LOG S: -3.5
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 5