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

• ChemBase编号: 532041
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(c2c([nH]cn2)CC1)c1cnccc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24N6O/c1-13-16(14(2)25(3)24-13)6-7-18(27)26-10-8-17-19(23-12-22-17)20(26)15-5-4-9-21-11-15/h4-5,9,11-12,20H,6-8,10H2,1-3H3,(H,22,23)
• InChIKey: YSQADFHHGQFORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-(3-pyridinyl)-5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 0.087575234
• LogD (pH = 7.4): 0.57993156
• Log P: 0.59218395
• 摩尔折射率: 114.7705 cm^3
• 极化性: 39.048862 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: 0.29
• LOG S: -2.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4