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

• ChemBase编号: 390928
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12C(N(C(=O)CCc3n(ncc3)C)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)CCc1ccnn1C
• InChI: InChI=1S/C18H20N6O/c1-23-14(6-9-22-23)4-5-16(25)24-10-7-15-17(21-12-20-15)18(24)13-3-2-8-19-11-13/h2-3,6,8-9,11-12,18H,4-5,7,10H2,1H3,(H,20,21)
• InChIKey: INDYDEDOGRBMJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47686157
• LogD (pH = 7.4): 0.013124027
• Log P: 0.025346136
• 摩尔折射率: 105.0608 cm^3
• 极化性: 35.529217 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.63
• LOG S: -1.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4