3-methoxy-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 757133
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CCOC)C2)c1c[nH]nc1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C13H17N5O2/c1-20-5-3-12(19)18-4-2-10-11(8-18)17-13(16-10)9-6-14-15-7-9/h6-7H,2-5,8H2,1H3,(H,14,15)(H,16,17)
• InChIKey: YFFUCRZHRALKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-(3-methoxypropanoyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8821242
• LogD (pH = 7.4): -0.77408445
• Log P: -0.7724276
• 摩尔折射率: 84.5438 cm^3
• 极化性: 28.310299 Å^3
• 极化表面积: 86.9 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: -0.19
• LOG S: -2.36
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4