6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 516012
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1=NNC(=O)CC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C18H19N5O3/c1-26-12-4-2-3-11(9-12)17-19-13-7-8-23(10-15(13)20-17)18(25)14-5-6-16(24)22-21-14/h2-4,9H,5-8,10H2,1H3,(H,19,20)(H,22,24)
• InChIKey: IZDZEOMLLWTYQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.359185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24720737
• LogD (pH = 7.4): 0.45984247
• Log P: 0.4634662
• 摩尔折射率: 104.6854 cm^3
• 极化性: 36.36728 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.38
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3