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

• ChemBase编号: 794456
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12c([nH]cn1)CCN(C(=O)CCc1n(ncc1)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCc1ccnn1C
• InChI: InChI=1S/C13H17N5O/c1-17-10(4-6-16-17)2-3-13(19)18-7-5-11-12(8-18)15-9-14-11/h4,6,9H,2-3,5,7-8H2,1H3,(H,14,15)
• InChIKey: KDGBRECPCKSOHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2248378
• LogD (pH = 7.4): -0.71008384
• Log P: -0.6934108
• 摩尔折射率: 82.8598 cm^3
• 极化性: 26.852465 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3