4-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 742794
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H17N5O2/c1-10(15-11-4-2-3-5-12(11)16(23)21-20-15)17(24)22-7-6-13-14(8-22)19-9-18-13/h2-5,9-10H,6-8H2,1H3,(H,18,19)(H,21,23)
• InChIKey: DFAYXMVPANAOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)-2H-phthalazin-1-one
• 别名: 4-[1-methyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.026404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20198333
• LogD (pH = 7.4): 0.31256276
• Log P: 0.3293215
• 摩尔折射率: 88.8732 cm^3
• 极化性: 32.952766 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.1
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2