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

• ChemBase编号: 378454
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12C(N(C(=O)CCc3cn(nc3)C)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)CCc1cnn(c1)C
• InChI: InChI=1S/C18H20N6O/c1-23-11-13(10-22-23)2-3-16(25)24-9-6-15-17(21-12-20-15)18(24)14-4-7-19-8-5-14/h4-5,7-8,10-12,18H,2-3,6,9H2,1H3,(H,20,21)
• InChIKey: YMMLTGLTJVTKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28496522
• LogD (pH = 7.4): 0.24831149
• Log P: 0.26125246
• 摩尔折射率: 105.0293 cm^3
• 极化性: 35.528522 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