1-[2-(1H-pyrazol-4-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: 480043
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CCc1c(n(nc1C)C)C)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cn[nH]c1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N7O/c1-11-14(12(2)24(3)23-11)4-5-17(26)25-7-6-15-16(10-25)22-18(21-15)13-8-19-20-9-13/h8-9H,4-7,10H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: LUBLXXNQSAOTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-4-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-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-(1H-pyrazol-4-yl)-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: 11.113623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09016442
• LogD (pH = 7.4): 0.2006926
• Log P: 0.20238122
• 摩尔折射率: 121.3585 cm^3
• 极化性: 37.44632 Å^3
• 极化表面积: 95.49 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: 0.89
• LOG S: -2.54
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4