4-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 819459
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: N1(C(=O)c2n[nH]c(=O)c3c2cccc3)C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C20H16N6O2/c27-19-13-6-2-1-5-12(13)16(24-25-19)20(28)26-10-8-14-17(23-11-22-14)18(26)15-7-3-4-9-21-15/h1-7,9,11,18H,8,10H2,(H,22,23)(H,25,27)
• InChIKey: LRTYJKMJMRONLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[4-(2-pyridinyl)-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 10.786375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25772458
• LogD (pH = 7.4): 0.81133527
• Log P: 0.8309828
• 摩尔折射率: 101.2623 cm^3
• 极化性: 37.950672 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -4.7
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2