6-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 536483
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H19N5O2/c25-17-8-6-14(22-23-17)7-9-18(26)24-11-10-15-16(12-24)21-19(20-15)13-4-2-1-3-5-13/h1-6,8H,7,9-12H2,(H,20,21)(H,23,25)
• InChIKey: XWKOIWMZOMAQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-oxo-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-oxo-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)-2H-pyridazin-3-one
• 别名: 6-[3-oxo-3-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.478376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37608543
• LogD (pH = 7.4): 0.60747993
• Log P: 0.61180806
• 摩尔折射率: 108.3906 cm^3
• 极化性: 37.265816 Å^3
• 极化表面积: 90.45 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: 0.6
• LOG S: -2.26
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4